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BDF User Manual

Introduction to the software

• BDF Software Introduction
• Feature Updates
• Free Trial of BDF

Get started quickly

• Installation and Running
  • Installation Instructions
    • Hardware Requirements
    • Software Requirements
  • Compiling BDF with CMake
    • 1. Intel Fortran + GNU gcc/g++ + MKL + OpenMP
    • 2. GNU Compilers (gfortran/gcc/g++) + MKL + OpenMP
    • 3. Intel Compilers (ifort/icc/icpc) + MKL + OpenMP
    • 4. Compiling BDFpro with Hongzhiwei License
    • 5. Intel Compilers + C++14 + MKL + OpenMP
  • Running BDF
    • Running BDF Locally (Shell Script)
    • Submitting BDF Jobs via PBS
    • Submitting BDF Jobs via Slurm
    • QM/MM Environment Setup
• Installation and Running (WSL)
  • Summary
  • Prerequisites
  • Creating a Distributable BDF Image
    • 1. Register BDF Distributable Blank as a WSL Distro
    • 2. Download, Compile, and Install BDF
    • 3. Generate Distributable Image
  • Deploying the Image
  • Common Commands
  • Notes
• Input/Output Formats
  • BDF Input Format
    • BDF Easy Input
    • BDF Advanced Input
    • BDF Mixed Input
  • Molecular Structure Input Format
    • Cartesian Coordinates
    • Internal Coordinates (Z-Matrix)
    • Read Coordinates from File
  • BDF Output Files
  • Common Quantum Chemistry Units & Conversions
    • Energy Unit Conversions
    • Length Unit Conversions

User guidance

• Get started quickly
  • First Example: RHF Calculation of \(\ce{H2O}\) Molecule
    • Preparing Input
    • Executing the Calculation
    • Analyzing Results
  • Gaussian Basis Sets
    • All-Electron Basis Sets
    • Pseudopotential Basis Sets
    • ## Scalar vs. Spin-Orbit Coupling Pseudopotentials
    • ## Aliases and Abbreviations for Standard Basis Sets
    • ## Custom Basis Set Files
    • Custom Basis Set Files
    • Assignment of the basis set
    • Auxiliary basis set
  • Exchange-Correlation Functionals Supported in BDF
  • Self-consistent field methods: Hartree-Fock and Kohn-Sham
    • Restricted Hartree-Fock method (RHF)
    • Unrestricted Hartree-Fock method (UHF)
    • Restricted open-shell Hartree-Fock method (ROHF)
    • RKS, UKS, and ROKS calculations
    • Kohn-Sham calculations based on RS hybrid functionals
    • Customize the exact HF-exchange term in hybrid functionals, double hybrid functionals
    • Dispersion correction for weak interactions
    • Improve the accuracy of the integration grid of Kohn-Sham calculations
  • Symmetry and Molecular Point Groups
    • Ordering of Irreducible Representations
    • Standard Orientation
  • Other techniques for self-consistent field calculations
    • Initial guess of the self-consistent field calculation
    • Read into the initial guess track
    • Transfer molecular orbitals with other quantum chemistry procedures
    • Extend the small base group convergence orbit to a large base group initial guess
    • The maximal occupancy of molecular orbitals (MOM) method calculates the excited states
    • Deal with the non-convergence problem of self-consistent field calculations
    • Acceleration algorithm for self-consistent field computing
  • iOI-SCF calculation and FLMO method for large systems
    • Computation of Fragmented Localized Molecular Orbital FLMO (Manual Sharding)
    • Calculation of Open Shell Singlet State Using FLMO (Automatic Sharding)
    • iOI-SCF Method
  • Time-dependent density functional theory
    • Calculation of closed shell system: R-TDDFT
    • Calculation of open shell system: U-TDDFT
    • Open shell system: X-TDDFT (also known as SA-TDDFT)
    • The triplet excited state was calculated by using the closed-shell singlet state as the reference state
    • Spin-flip TDDFT calculations
    • Calculate UV-Vis and XAS spectra using the iVI method
    • The approximated methods for calculating the absorption spectra of large systems: sTDA, sTDDFT
    • Restart the TDDFT task that was unexpectedly interrupted
    • Mapping of Gaussian broadened absorption spectra
    • Calculation of electron circular dichroism (ECD) spectra
    • Optimization of excited state structure
    • Spin-orbit coupling calculation based on sf-X2C/TDDFT-SOC
    • TDDFT-SOC spin-orbit coupling calculation using ECP base set
    • Calculation of the first-order non-adiabatic coupled matrix element (fo-NACME).
    • Localization of excited states
  • Nuclear Magnetic Resonance Shielding Constants
    • NMR Calculation Example
    • Common Gauge Method
    • GIAO (Gauge-Including Atomic Orbitals)
  • Relativistic Effects
    • Scalar Relativistic Effects
    • Spin-Orbit Coupling (SOC)
  • Document: QM/MM Hybrid Methods
    • Input File Preparation
    • Total Energy Calculation
    • Geometry Optimization
    • QM/MM-TDDFT Example
  • Structural optimization and frequency calculation
    • Ground-state structure optimization: Structural optimization of monochloromethane ( :math:’ce{CH3Cl}’ at B3LYP/def2-SV(P) levels
    • Frequency calculation::math:’ce{CH3Cl}’ Calculation of resonant frequency and thermochemical quantity in equilibrium structure
    • Transition State Structure Optimization: Transition State Optimization and Frequency Calculation for HCN/HNC Heteromeric Reactions
    • The Dimer method was used to optimize the transition state structure
    • Intrinsic Reaction Coordinates (IRC) calculations
    • The CI-NEB method was used to calculate the lowest energy path and optimize the transition state
    • Structural optimization of spin hybrid states: ZnS molecules
    • Restrictive structure optimization
    • Optimization of excited state structure
    • QM/MM structure optimization
    • Automatically eliminate virtual frequencies
    • Optimization of conical crossings (CI) and lowest energy crossings (MECP).
    • Geometry Optimization FAQs
      • False frequency issues
      • Symmetry issues
      • Geometry optimization does not converge
  • Solvation Models
    • Solvent Type Setting
    • Solvent Model Setting
    • Cavity Customization
    • Ground State Solvation Energy Calculation
    • Non-Electrostatic Solvation Energy Calculation
    • Introduction to Nonequilibrium Solvation Theory
    • Excited State Solvation Effect Calculation
      • ### Vertical Absorption Calculation
      • ### Excited State Geometry Optimization
      • Vertical Emission Calculation
    • A combination of explicit and implicit solvents was used to calculate the aroused solvation effect
    • A list of solvent types supported in BDF
  • Point Charge Model
  • Wavefunction Analysis and Property Analysis
    • Effective Contact Density
    • Electric Field Gradient
    • molden2aim
    • Multiwfn
    • NBO Analysis
    • Force Constants in Internal Coordinates
  • Energy Decomposition Analysis
    • sobEDA example: Analyzing the interaction energy between two HC groups in acetylene
    • sobEDAw Example: Water Dimer Energy Decomposition Analysis
• Easy input
  • Easy Input Keywords
    • ### Required Parameters: Method/Functional/Basis, Functional/Basis, Method/Basis
    • ### hamilton Parameter Type: String, Optional
    • ### SOC Parameter Type: Bool, Optional
    • ### unit Parameter Type: String, Optional
    • ### spinmulti Parameter Type: Integer, Optional
    • ### charge Parameter Type: Integer, Optional
    • ### SpinAdapt
    • ### NAC Parameter Type: Bool, Optional
    • ### opt Parameter Type: Bool, Optional
    • ### opt+freq Parameter Type: Bool, Optional
    • ### ts+freq Parameter Type: Bool, Optional
    • ### freq Parameter Type: Bool, Optional
    • ### scan Parameter Type: Bool, Optional
    • ### scan+opt Parameter Type: Bool, Optional
    • ### MPEC+COSX Parameter Type: Bool, Optional
    • ### RI Parameter Type: Bool, Optional
• Graphical User Interface
  • Initial Parameters Interface
  • SCF Calculation Parameters Interface
  • Geometry Optimization Parameters Interface
  • Frequency Calculation Parameters Interface
  • TDDFT Calculation Parameters Interface
  • Molecular Orbital Localization Interface
  • Spin-Orbit Coupling Parameters Interface
  • Non-Adiabatic Coupling Parameters Interface
• Module features
  • Molecular Automatic Fragmentation, FLMO and iOI Calculation - AUTOFRAG Module
    • Method Parameter Type: String
    • nprocs Parameter Type: Integer
    • radcent Parameter Type: Float
    • radbuff Parameter Type: Float
    • iOIThresh Parameter Type: Float
    • NoPHO Parameter Type: Bool
    • charge Parameter Type: Integer Array
    • spinocc Parameter Type: Integer Array
    • maxiter Parameter Type: Integer
    • Dryrun Parameter Type: Bool
  • Symmetry and Preprocessing - COMPASS Module
    • Basis Parameter Type: String
    • Basis-block Parameter Type: String
    • MPEC+COSX Parameter Type: Boolean
    • RI-J , RI-K , RI-C Parameter Type: String
    • Geometry Parameter Type: String Array
    • Restart Parameter Type: Boolean
    • Group Parameter Type: String
    • Nosymm Parameter Type: Boolean
    • Norotate Parameter Type: Boolean
    • Unit Parameter Type: String
    • Skeleton Parameter Type: Boolean
    • Saorb Parameter Type: Boolean
    • Extcharge Parameter Type: String
    • Thresh Parameter Type: String
    • ExpBas Parameter Type: Integer or String
    • Uncontract Parameter Type: Boolean
    • Primitive Parameter Type: Boolean
    • Check Parameter Type: Boolean
    • AtomMass Input Block
  • One- and Two-Electron Integral Calculation - XUANYUAN Module
    • Direct Parameter Type: Boolean
    • Maxmem Parameter Type: String
    • RSOMEGA / RS Parameter Type: Floating-point
    • Heff Parameter Type: Integer
    • Hsoc Parameter Type: Integer
    • Clight Parameter Type: Integer
    • Nuclear Parameter Type: Integer
    • NuclearRadii Input Block
  • Hartree-Fock and Kohn-Sham Self-Consistent Field Calculations - SCF Module
    • RHF / UHF / ROHF Parameter Type: Boolean
    • RKS / UKS / ROKS Parameter Type: Boolean
    • Charge Parameter Type: Integer
    • Spinmulti Parameter Type: Integer
    • Occupy Parameter Type: Integer Array
    • Alpha Parameter Type: Integer Array
    • Beta Parameter Type: Integer Array
    • Guess Parameter Type: String
    • SadGuessAverageOutPartiallyFilledShell/SadAvgPart Parameter Type: Boolean
    • SadGuessAverageOutValenceShell/SadAvgVal Parameter Type: Boolean
    • SadGuessAverageOutPartiallyFilledShellFor/SadAvgPartFor Parameter Type: Integer
    • SadGuessAverageOutValenceShellFor/SadAvgValFor Parameter Type: Integer
    • Mixorb Parameter Type: Integer/Floating-point Array
    • DFT Parameter Type: String
    • D3 Parameter Type: Boolean
    • FACEX Parameter Type: Floating-point
    • FACCO Parameter Type: Floating-point
    • RSOMEGA / RS Parameter Type: Floating-point
    • NPTRAD Parameter Type: Integer
    • NPTANG Parameter Type: Integer
    • Grid Parameter Type: String
    • Gridtol Parameter Type: Floating-point
    • Gridtype Parameter Type: Integer
    • Partitiontype Parameter Type: Integer
    • Numinttype Parameter Type: Integer
    • NosymGrid Parameter Type: Boolean
    • DirectGrid / NoDirectGrid Parameter Type: Boolean
    • NoGridSwitch Parameter Type: Boolean
    • ThreshRho & ThreshBSS Parameter Type: Floating-point
    • MPEC+COSX Parameter Type: Boolean
    • Coulpot Parameter Type: Integer
    • Coulpotlmax Parameter Type: Integer
    • Coulpottol Parameter Type: Integer
    • MPEC Parameter Type: Boolean
    • COSX Parameter Type: Boolean
    • Maxiter Parameter Type: Integer
    • Vshift Parameter Type: Floating-point
    • Damp Parameter Type: Floating-point
    • ThrEne Parameter Type: Floating-point
    • ThrDen Parameter Type: Floating-point
    • ThreshConv Parameter Type: Floating-point
    • NoXiis/NoDiis Parameter Type: Boolean
    • Diis Parameter Type: Boolean
    • Lciis Parameter Type: Boolean
    • Ediis Parameter Type: Boolean
    • Adiis Parameter Type: Boolean
    • EdiisPlusDiis Parameter Type: Boolean
    • AdiisPlusDiis Parameter Type: Boolean
    • MaxXiis/MaxDiis Parameter Type: Integer
    • MinXiis/MinDiis Parameter Type: Integer
    • XiisMode/DiisMode Parameter Type: Integer
    • DoNotOrthogonalizeDiisErrorMatrix Parameter Type: Boolean
    • OrthogonalizeDiisErrorMatrix Parameter Type: Boolean
    • SMH Parameter Type: Boolean
    • NoSMH Parameter Type: Boolean
    • Smeartemp Parameter Type: Floating-point
    • Sylv Parameter Type: Boolean
    • Iviop Parameter Type: Integer
    • Blkiop Parameter Type: Integer
    • Print Parameter Type: Integer
    • IprtMo Parameter Type: Integer
    • Noscforb Parameter Type: Boolean
    • Pyscforb Parameter Type: Boolean
    • Molden Parameter Type: Boolean
    • Reled Parameter Type: Integer
    • Relefg Parameter Type: Integer
    • Checklin Parameter Type: Boolean
    • Tollin Parameter Type: Floating-point
    • Iaufbau Parameter Type: Integer
    • IfPair & hpalpha & hpbeta Parameter Type: Integer
    • Pinalpha & Pinbeta Parameter Type: Integer
    • EnableSecondOrderScf & EnableApproxSecondOrderScf Parameter Type: Boolean
    • DisableSecondOrderScf & DisableApproxSecondOrderScf Parameter Type: Boolean
    • SecondOrderConfig & ApproxSecondOrderConfig Input Block
  • Time-Dependent Density Functional Theory - TDDFT Module
    • Imethod Parameter Type: Integer
    • Isf Parameter Type: Integer
    • Itda Parameter Type: Integer
    • Ialda Parameter Type: Integer
    • Itest & icorrect Parameter Type: Integer
    • iact & elw & eup Parameter Type: Integer, Float, Float
    • Idiag Parameter Type: Integer
    • Aokxc Parameter Type: Boolean
    • Iguess Parameter Type: Integer
    • Itrans Parameter Type: Integer
    • Grimmestd Parameter Type: Boolean
    • Grid Parameter Type: String
    • Gridtol Parameter Type: Floating-point
    • MPEC+COSX Parameter Type: Boolean
    • Frzcore Parameter Type: Integer Array
    • Frzvirt Parameter Type: Integer Array
    • ECD Parameter Type: Boolean
    • Crit_e Parameter Type: Floating-point
    • Crit_vec Parameter Type: Floating-point
    • Iroot Parameter Type: Integer
    • Nroot Parameter Type: Integer Array
    • Iwindow Parameter Type: Floating-point Array
    • Maxld Parameter Type: Integer
    • Istore Parameter Type: Integer
    • Nprt Parameter Type: Integer
    • Cthrd Parameter Type: Floating-point
    • Nfiles Parameter Type: Integer
    • Isoc Parameter Type: Integer
    • Ifgs Parameter Type: Integer
    • Imatsoc Parameter Type: Integer Array
    • Imatrsf Parameter Type: Integer
    • Imatrso Parameter Type: Integer Array
    • Ntoanalyze Parameter Type: Integer Array
    • Memjkop Parameter Type: Integer
    • Imemshrink Parameter Type: Integer
    • Solneqlr Parameter Type: Boolean
    • Soleqlr Parameter Type: Boolean
    • Solneqss Parameter Type: Boolean
    • Soleqss Parameter Type: Boolean
  • Molecular Structure Optimization - BDFOPT Module
    • Solver Parameter Type: Integer
    • Imulti Parameter Type: Integer
    • Noncoupl Parameter Type: Bool
    • Multistate Parameter Type: String
    • Maxcycle Parameter Type: Integer
    • TolGrad Parameter Type: Float
    • TolEne Parameter Type: Float
    • TolStep Parameter Type: Float
    • IOpt Parameter Type: Integer
    • Trust Parameter Type: Float
    • Update Parameter Type: Integer
    • ICoord Parameter Type: Integer
    • ILine Parameter Type: Integer
    • Frozen Parameter Type: Integer Sequence
    • Constrain Parameter Type: Integer Sequence
    • Hess Parameter Type: String
    • UseNumHess Parameter Type: Bool
    • ReCalcHess Parameter Type: Integer
    • NumHessStep Parameter Type: Float
    • ReadHess Parameter Type: Bool
    • RestartHess Parameter Type: Bool
    • RmImag Parameter Type: Bool
    • NDeg Parameter Type: Integer
    • NTemp Parameter Type: Integer
    • Temp Parameter Type: Float
    • NPress Parameter Type: Integer
    • Press Parameter Type: Float
    • Scale Parameter Type: Float
    • Dimer Parameter Type: Bool
    • Dimer-Block Parameter Type: Multiple Keywords
    • NEB Parameter Type: Bool
    • NEB-Block Parameter Type: Multiple Keywords
    • NFrame Parameter Type: Integer
    • Geometry2 Parameter Type: String Array
  • Hartree-Fock Gradient - GRAD Module
    • Nrootgrad Parameter Type: Integer
    • Maxiter Parameter Type: Integer
    • IntCre Parameter Type: Integer
    • Ishell Parameter Type: Integer
    • Cutcpm Parameter Type: Floating-point
    • Printgrad Parameter Type: Integer
  • DFT/TDDFT Gradients and Response Properties - RESP Module
    • Iprt Parameter Type: Integer
    • NOrder Parameter Type: Integer
    • Geom Parameter Type: Boolean
    • NFiles Parameter Type: Integer
    • Imethod Parameter Type: Integer
    • Ignore Parameter Type: Integer
    • IRep & IRoot Parameter Type: Integer
    • JahnTeller Parameter Type: String
    • Line Parameter Type: Boolean
    • Quad Parameter Type: Boolean
    • Fnac Parameter Type: Boolean
    • Single Parameter Type: Boolean
    • States Parameter Type: Integer Array
    • Double Parameter Type: Boolean
    • Pairs Parameter Type: Integer Array
    • Noresp Parameter Type: Boolean
    • Grid Parameter Type: String
    • Gridtol Parameter Type: Floating-point
    • MPEC+COSX Parameter Type: Boolean
    • Solneqlr Parameter Type: Boolean
    • Soleqlr Parameter Type: Boolean
    • Solneqss Parameter Type: Boolean
    • Soleqss Parameter Type: Boolean
  • Energy and Charge Transfer - ELECOUP Module
    • Iprt Parameter Type: Integer
    • UHF Parameter Type: Boolean
    • Nexcit Parameter Type: Integer
    • GSApr Parameter Type: Boolean
    • Electrans Parameter Type: Integer Array
    • Dft Parameter Type: String
    • locales Parameter Type: Integer
  • Molecular Orbital Localization - LOCALMO Module
    • Boys Parameter Type: Boolean
    • Mboys Parameter Type: Integer
    • Pipek Parameter Type: Boolean
    • Mulliken Parameter Type: Boolean
    • Lowdin Parameter Type: Boolean
    • Jacobi Parameter Type: Boolean
    • Trust Parameter Type: Boolean
    • Hybridboys Parameter Type: Integer
    • Hybridthre Parameter Type: Floating-point
    • Thresh Parameter Type: Floating-point
    • Tailcut Parameter Type: Floating-point
    • Threshpop Parameter Type: Floating-point
    • Maxcycle Parameter Type: Integer
    • Rohfloc Parameter Type: Boolean
    • orbital Parameter Type: String
    • Orbread Parameter Type: Boolean
    • Flmo Parameter Type: Boolean
    • Frozocc Parameter Type: Integer
    • Frozvir Parameter Type: Integer
    • Analyze Parameter Type: Boolean
    • Iapair Parameter Type: Floating-point
    • Directgrid Parameter Type: Boolean
    • Nolmocls Parameter Type: Integer
    • Nolmovir Parameter Type: Integer
    • Moprt Parameter Type: Integer
  • Orbital Expansion with Different Basis Sets - EXPANDMO Module
    • Overlap Parameter Type: Boolean
  • Møller–Plesset Second-Order Perturbation - MP2 Module
    • Nature Parameter Type: Boolean
    • Molden Parameter Type: Boolean
    • Iprtmo Parameter Type: Integer
    • Fss, Fos Parameter Type: Floating-point
  • Nuclear Magnetic Shielding Constant Calculation - NMR Module
    • igiao Parameter Type: Integer
    • icg Parameter Type: Integer
    • igatom Parameter Type: Integer
    • cgcoord Parameter Type: Three real numbers
    • cgunit Parameter Type: String
  • Intrinsic Reaction Coordinate - IRC Module
    • ircpts Parameter Type: Integer
    • ircdir Parameter Type: Integer
    • ircalpha Parameter Type: Floating-point
  • Multi-Configuration Self Consistent Field - MCSCF Module
    • AutoMC Parameter Type: Boolean
    • Core Parameter Type: Integer Array
    • Delete Parameter Type: Integer Array
    • Close Parameter Type: Integer Array
    • Active Parameter Type: Integer Array
    • Actel Parameter Type: Integer
    • RootPrt Parameter Type: Integer Array
    • Symmetry Parameter Type: Integer
    • Spin Parameter Type: Integer
    • Roots Parameter Type: Integer Array
    • MixCI Parameter Type: Integer Array
    • Guess Parameter Type: String
    • Guga Parameter Type: Boolean
    • iCI Parameter Type: Boolean
    • iCIPT2 Parameter Type: Boolean
    • CVS Parameter Type: Boolean
    • Actfrz Parameter Type: Integer
    • SOCCAS Parameter Type: Boolean
    • SOCene Parameter Type: Boolean
    • XvrSet Parameter Type: Integer Array
    • Virdel Parameter Type: Boolean
    • XvrUse Parameter Type: Boolean
    • Solvate Parameter Type: Boolean
    • Sortact Parameter Type: Integer
    • grad Parameter Type: Boolean
    • iCAS Parameter Type: Boolean
    • SVD Parameter Type: Boolean
    • Hungary Parameter Type: Boolean
    • Actadd Parameter Type: Boolean
    • Statemo Parameter Type: Integer
    • Qcmo Parameter Type: Boolean
    • Direct Parameter Type: Boolean
    • Molden Parameter Type: Boolean
    • Iprtmo Parameter Type: Integer
    • CASCI Parameter Type: Boolean
    • cionly Parameter Type: Boolean
    • orbonly Parameter Type: Boolean
    • CIread Parameter Type: Boolean
    • Localmc
    • Nolmocls Parameter Type: Boolean
    • Nolmoact Parameter Type: Boolean
    • Nolmovir Parameter Type: Boolean
    • Nature
    • Mom
    • Quasi Parameter Type: Boolean
    • Superci Parameter Type: Boolean
    • SwitchIter Parameter Type: Integer
    • SwitchConv Parameter Type: Float
    • NmoCri Parameter Type: Float
    • Werner Parameter Type: Boolean
    • Mixopt Parameter Type: Boolean
    • Macit Parameter Type: Integer
    • Micit Parameter Type: Integer
    • Ciiter Parameter Type: Integer
    • Conv Parameter Type: Float
    • Cmin Parameter Type: Float
    • Actmin Parameter Type: Float
    • Actopt Parameter Type: Boolean
    • Prtcri Parameter Type: Float
    • SOCcri Parameter Type: Float
    • Prtiter Parameter Type: Boolean
    • Maxstep Parameter Type: Float
    • Ucutoff Parameter Type: Float
    • Ncisave Parameter Type: Integer
    • Node Parameter Type: Integer
    • Wei Parameter Type: Integer
    • Ploop Parameter Type: Integer
    • Nref Parameter Type: Integer
    • Nvff Parameter Type: Integer
    • test004.inp
    • test015.inp
    • test016.inp
    • test019.inp
    • test020.inp
    • test021.inp
    • test061.inp
    • test069.inp
    • test070.inp
    • test071.inp
    • test080.inp
    • test086.inp
    • test095.inp
    • test100.inp
    • test105.inp
    • test114.inp
    • test126.inp
    • test131.inp
    • test139.inp
    • test148.inp
    • test150.inp
  • Atomic Orbital to Molecular Orbital Integral Transformation - TRAINT Module
    • Frozen Parameter Type: Integer Array
    • UTDDFT Parameter Type: Boolean
    • TDDFT Parameter Type: Boolean
    • alpha & beta Parameter Type: Integer Array
    • Occupy Parameter Type: Integer Array
    • Orbital Parameter Type: String
    • FCIDUMP Parameter Type: Boolean
    • Symmetry Parameter Type: Integer
    • Nelectron Parameter Type: Integer
    • Spin Parameter Type: Integer
  • Multireference Configuration Interaction and Multireference Second-Order Perturbation Theory - XIANCI Module
    • Roots Parameter Type: Integer
    • Istate Parameter Type: Integer
    • Spin Parameter Type: Integer
    • Frozen Parameter Type: Integer Array
    • Core Parameter Type: Integer Array
    • Dele Parameter Type: Integer Array
    • Electron Parameter Type: Integer
    • Inactive Parameter Type: Integer Array
    • Active Parameter Type: Integer Array
    • XvrUse Parameter Type: Boolean
    • Rootprt Parameter Type: Integer
    • Orbtxt Parameter Type: String
    • CVS Parameter Type: Boolean
    • ReadDRT Parameter Type: Boolean
    • Nexci Parameter Type: Integer
    • Readref Parameter Type: Integer
    • Node Parameter Type: Integer
    • Pmin Parameter Type: Float
    • QminDV Parameter Type: Float
    • QminVD Parameter Type: Float
    • Qnex Parameter Type: Boolean
    • Epic Parameter Type: Float
    • Seleref Parameter Type: Integer
    • Prtcri Parameter Type: Float
    • Ethres Parameter Type: Float
    • Conv Parameter Type: Float Array
    • Maxiter Parameter Type: Integer
    • Maxbloch Parameter Type: Integer
    • InitHDav Parameter Type: Integer
    • InitH0Dav Parameter Type: Integer
    • DoProp Parameter Type: Boolean
    • DCRI Parameter Type: Float
    • EPCC Parameter Type: Float
    • Qfix Parameter Type: Float
    • Ncisave Parameter Type: Integer
    • NoSaveact Parameter Type: Boolean
    • Setlpact Parameter Type: Integer
    • Setblkact Parameter Type: Integer
    • Nosavelp Parameter Type: Boolean
    • Setloop Parameter Type: Integer
    • Setblk Parameter Type: Integer
    • FCCI Parameter Type: Boolean
    • XSDSCI Parameter Type: Boolean
    • VSD Parameter Type: Boolean
    • NoVDVP Parameter Type: Boolean
    • SDSCI Parameter Type: Boolean
    • SDSCIf Parameter Type: Boolean
    • UCCI Parameter Type: Boolean
    • NICI Parameter Type: Boolean
    • CWCI Parameter Type: Boolean
    • WKCI Parameter Type: Boolean
    • SDCI Parameter Type: Boolean
    • CASPT2 Parameter Type: Boolean
    • RMSCASPT2 Parameter Type: Boolean
    • XMSCASPT2 Parameter Type: Boolean
    • XDWCASPT2 Parameter Type: Boolean
    • XDWPara Parameter Type: Float
    • SDSPT2f Parameter Type: Boolean
    • Rshift Parameter Type: Float
    • Ishift Parameter Type: Float
    • NEVPT2 Parameter Type: Boolean
    • SDSPT2 Parameter Type: Boolean
    • DVRLS Parameter Type: Float
    • VDRLS Parameter Type: Float
    • DDRLS Parameter Type: Float
    • DVILS Parameter Type: Float
    • VDILS Parameter Type: Float
    • DDILS Parameter Type: Float
    • SAFock Parameter Type: Boolean
    • SDFock Parameter Type: Boolean
    • SSFock Parameter Type: Boolean
    • Nolan Parameter Type: Boolean
    • Dylan Parameter Type: Boolean
    • Dolan Parameter Type: Boolean
    • DEPENST Parameter Type: Boolean
    • MR-NEVPT2 Parameter Type: Boolean
    • NEVPT3 Parameter Type: Boolean
    • CBMPRT2 Parameter Type: Boolean
    • MR-CBMRPT2 Parameter Type: Boolean
    • CBMRPT3 Parameter Type: Boolean
    • test069.inp
    • test080.inp
    • test095.inp
    • test126.inp
    • test131.inp
    • test139.inp
    • test148.inp
  • Graphical Unitary Group Approach - DRT Module
    • Title Parameter Type: String
    • Spin Parameter Type: Integer
    • Symmetry Parameter Type: Integer
    • Electron Parameter Type: Integer
    • Nactel Parameter Type: Integer
    • Inactive Parameter Type: Integer Array
    • Active Parameter Type: Integer Array
    • Reference Parameter Type: Integer Array
    • Ciall Parameter Type: Integer Array
  • Multireference Configuration Interaction - MRCI Module
    • Nrroots Parameter Type: Integer
    • PrintThresh Parameter Type: Integer
    • Convergence Parameter Type: Float Array
    • Maxiter Parameter Type: Integer
    • Cipro Parameter Type: Integer
  • Vibrational general mean field configuration interaction method - VGMFCI module
    • Emethod Parameter Type: String
    • Nstate Parameter Type: integer
• Description of the study
  • Example 1: Calculation of SCF energy gradient and structural optimization
  • Example 2: Automatic symmetry recognition & identification of symmetry
  • Example 3: DFT calculation
  • Example 4: Examining non-abelian groups and skeletal matrix methods
  • Example 5: Open shell system
  • Example 6: Potential energy surface scanning
  • Example 7: SCF calculation based on two-electron integral Cholesky decomposition
  • Example 8: DFT calculation based on RI-J
  • Example 9: Calculating Charge Transfer, Coulombs and Exchange Integrals
  • Example 10: TD-DFT gradient calculation for an abelian group symmetric structure
  • Example 11: DFT ground state gradient calculation
  • Example 12: Calculation of TD-DFT gradient under non-abelian group symmetry
  • Example 13: Non-adiabatic coupling calculation based on TDDFT
  • Example 14: Restriction structure optimization and SA-TDDFT calculation for shell systems
  • Example 15: Calculating the TDA for spin-flip
  • Example 16: iOI Calculation (Large System SCF Calculation Based on Sharding Method)
  • Example 17: Single-point energy calculation of the ground state of a double hybrid functional
• Application examples
  • Mössbauer Spectroscopy
    • Effective Contact Density of Iron ( \(\ce{^{57}Fe}\) ) Compounds
    • Notes for Calculating Effective Contact Density in Heavy-Element Compounds
    • EFG Calculation for Iron ( \(\ce{^{57}Fe}\) ) Compounds
  • Theoretical Insight into the Thermally Activated Delayed Fluorescence (TADF) Mechanism of DPO-TXO2
    • Structural Optimization and Frequency Calculation
      • Generating Input Files for Structural Optimization and Frequency Analysis
      • Performing BDF Calculations
      • Analyzing Structural Optimization Results
    • Single-Point Energy Calculation
      • Generating Single-Point Energy Input Files
      • Performing BDF Calculation
      • Analyzing Single-Point Energy Results
      • Viewing HOMO Orbital Diagrams
    • Excited State Calculation
      • Generating Excited State Calculation Input Files
      • Performing BDF Calculation
      • Analyzing Excited State Results
    • Excited State Optimization
      • Generating Excited State Optimization Input Files
      • Performing BDF Calculation
    • Spin-Orbit Coupling Calculation
      • Generating Spin-Orbit Coupling Input Files
      • Performing BDF Calculation
      • Spin-Orbit Coupling Matrix Element Analysis
  • BDF-QM/MM Case Tutorial I
    • Input File Preparation
    • Molecular Dynamics Simulation
    • QM/MM Total Energy Calculation
    • QM/MM Structural Optimization
    • QM/MM Excited State Calculation
  • QM/MM Case Tutorial II: Benzophenone
    • Benzophenone Structure Preparation
    • Dynamics Equilibration
    • Dynamics Result Analysis
    • Randomly Select Single Frame Structure and Extract Partial Water Conformation
    • QM/MM Calculation Preparation
    • QM/MM Calculation
  • QMMM calculations for membrane protein systems
    • System view
    • QM/MM calculation preparation
    • QM/MM optimization
  • QM/MM Boundary Selection Example Tutorial
    • System View
    • QM Region Selection
  • Photophysical characterization of blue light HLCT molecules
  • Photophysical characterization of blue light HLCT molecules
    • Ground state :math:’rm S_{0}’
    • absorption spectrum
    • Excited state :math:’rm S_{1}’ optimization
    • Spin orbit coupling
    • Reforming energy
    • Fluorescence spectroscopy
    • The rate of inter-system channeling
    • conclusion
  • Theoretical Investigation of Phosphorescence Emission Mechanism in Ir(ppy)₃
    • Ground State Optimization
    • Excited State Optimization
    • Spin-Orbit Coupling
    • Phosphorescence Radiative Rate
  • Quantum Theoretical Study of the Anti-Kasha Rule Fluorescence Mechanism in Azulene
    • BDF Calculation Part
    • MOMAP Calculation Part
  • Studying Spin-Forbidden Multi-State Reactions with the MSSM Model
    • BDF Calculation Input

Miscellaneous

• Frequently Asked Questions
  • How to restart an interrupted calculation?
  • How to cite BDF?
  • TDDFT: Imaginary/Complex Excitation Energies
  • TDDFT J/K Operator Memory & Efficiency
  • Segmentation Fault & Stack Memory Limits
  • OpenMP Parallel Computing
  • OpenMP Stack Memory Size
  • Intel Fortran Compiler 2018
  • SCF Non-Convergence
  • SCF Energy Significantly Lower Than Expected (>1 Hartree) or Displayed as Asterisks
  • How to Use Custom Basis Sets
  • Program Exits Without Performing Any Calculation
• Quote Notes
• References