##master-page:HelpTemplate ##master-date:Unknown-Date #format wiki #language en #Please change following line to BDF module name = Scf = <> {{{ HF/DFT. }}} == General keywords == === RHF/UHF/ROHF === {{{#!wiki Must input one of them if Hartree-Fock calculation is required. Require for restricted/unrestricted/restricted open shell Hartree-Fock calculations. }}} Example: {{{ $Scf RHF $end }}} === RKS/UKS/ROKS === {{{#!wiki Must input one of them if Kohn-Sham calculation is required. Require for restricted/unrestricted/restricted open shell Kohn-Sham calculations. }}} === Occupy === {{{#!wiki Used in RHF/RKS. Set double occupied number of each irreps. The following line is an integer array, $noccu(i),i=1,\cdots, nirreps$. }}} === Alpha === {{{#!wiki Used in UHF/ROHF/UKS/ROKS. Set number of alpha orbitals in each irreps. The following line is an integer array, $nalpha(i),i=1,\cdots, nirreps$. }}} === Beta === {{{#!wiki Used in UHF\/ROHF\/UKS\/ROKS. Set number of alpha orbitals in each irreps. The following line is an integer array,$ nbeta(i),i=1,\cdots , nirreps$. }}} === Charge === {{{#!wiki Charge of the state. }}} === Spin === {{{#!wiki Spin of the state. The value is 2S+1. }}} === keyword === {{{#!wiki }}} == DFT functional keywords == === DFT === {{{#!wiki DFT functional used in Korn-Sham calculation. Commonly used functionals: SVWN5, BLYP, B3LYP, CAM-B3LYP, etc. }}} {{{#!wiki LSDA: ex_fun=1 co_fun=1 SVWN5: ex_fun=1 co_fun=2 PW91: ex_fun=3 co_fun=3 SAOP: ex_fun=30 co_fun=30 BLYP: ex_fun=4 co_fun=8 BHHLYP ex_fun=21 co_fun=8 B2PLYP ex_fun=22 co_fun=8 B3LYP ex_fun=20 co_fun=0 LC-BLYP ex_fun=104 co_fun=8 CAM-B3LYP alpha=0.19d0 beta=0.46d0 ex_fun=120 co_fun=0 }}} === RS === {{{#!wiki Alpha and beta value in CAM calculation. The following line are two float number. For example : 0.33 0.15 }}} === D3 === {{{#!wiki Grimmers dispersion corrrection for DFT. }}} == DFT grid keywords == === NPTRAD === {{{#!wiki Number of radius grid points. }}} === NPTANG === {{{#!wiki Number of angular grid points. }}} === Grid === {{{#!wiki Set DFT grid. Support values are: Ultra Coarse, Coarse, Medium, Fine, Ultra Fine, SG1. }}} === NoSymGrid === {{{#!wiki Do not use symmetry dependent grid. Only for debugging. }}} === DirectGrid === {{{#!wiki Use DirectGrid. Basis set values on the grid points are calculated directly. Default: Direct SCF, use direct grid. None Direct SCF, do not use direct grid. }}} === NoDirectGrid === {{{#!wiki Force to do not use direct grid. }}} === NoGridSwitch === {{{#!wiki For direct SCF, DFT grid can be switched. At the beging of iteration, Ultra coase grid will be used. After energer change is little than a value, such as 1.d-4, the medium grid or user setted grid will be used. NoGridSwitch dissiable grid switch and use default grid directly. }}} === ThreshRho === {{{#!wiki If the numerical integral <>, the basis <> will be neglected. The <> is defined as <> Default value: <> }}} == SCF convergence == === Maxiter === {{{#!wiki Number of maxim iterations in SCF. }}} === Nodiis === {{{#!wiki Disable DIIS. }}} === MaxDiis === {{{#!wiki Maxim number of Diis space. Default: 8 }}} === THRENE === {{{#!wiki Convergence threshhold for energy. Default: 1.d-8. }}} === THRDEN === {{{#!wiki Convergence threshhold for density matrix. Default: 3.d-6. }}} === ThreshConverg === {{{#!wiki Convergence threhhold. Two float value: DeltaE DeltaD }}} === THRDIIS === {{{#!wiki Threshold to turn on DIIS. Default: 0.15. }}} === Vshift === {{{#!wiki Level shift value. }}} === Damp === {{{#!wiki Damping value. }}} === Icheck === {{{#!wiki Check Aufbau law. }}} === iAufbau === {{{#!wiki Enable or disable Aufbau law to change orbital occupation number in SCF iteration. }}} FOA FCA FVA == Print and output SCF orbital into Molden format == === print === {{{#!wiki Print level. }}} === iprtmo === {{{#!wiki Require to print MO coefficients. Values: 1 Only print orbital energy and occupation numbers. 2 Print all information. }}} === Molden === {{{#!wiki Output SCF orbital into Molden format file. }}} == Expert keywords == === IfNoDeltaP === {{{#!wiki Dissable using DeltaP to update Fock matrix. }}} === IfDeltaP === {{{#!wiki Delta P is used to update density matrix. In direct SCF calculation, delta P will be used in integral prescreening instead of P. Default: true. }}} === Optscreen === {{{#!wiki For debugging. Set a strict threshold (thresh_rho=1.d-4) for integral prescreening directly. }}} === Nok2Prim === {{{#!wiki Disable primative integral screenning via K2 integrals. Use (SS|SS) esitimating primative integral value and perform screening. Default: Direct SCF, use K2 primative screening. None Direct SCF, use (SS|SS) integral. }}} === FixDif === {{{#!wiki Fix factor for incremental fock update. If the factor is not fixed, use the formular \begin{align*} fac=1-\frac{D^{n+1}-D^n}{D^{n+1}*D^{n+1}} \\ F^{n+1}=F^n+fac*\delta F \end{align*} if using fixed factor, fac=1.d0. }}} === Jengin === {{{#!wiki Use Jengin method calculate J matrix. In debugging, not support now. }}} === LinK === {{{#!wiki Use LinK calculate K matrix. In debugging, not support now. }}} === Guess === {{{#!wiki Method to get initial guess orbital. The following line is a string. Values: Atom, Hcore, Huckel, Read. If Read is used, the old orbital will be read. The old orbital saves in a file named "inporb" in BDF_TMPDIR . It is generated by previous SCF calcualtion with the name Task.scforb. }}} === Cutlmotail === {{{#!wiki Methods to cut long Coulomb tails of Local molecular orital. Values: -1 Do not cut tail. 1 Project a LMO into fragment with largest Lowdin population. 2 Similar with 1, but project a LMO into predefined group of fragments with largest Lowdin population. 3 Very stick cutoff. Project LMO to a fragment plus several atoms. The threshhold is 1.d-4. Comment: Method 1 is prefered if fragments are well defined. We can easy reduce compuations times in post SCF calcualtion based on LMO because diffirent fragment interaction policy can be predefined, which will reduce ERIs need to be calculated. }}} === CHECKLIN === {{{#!wiki Check if the basis sets is linear dependent. If diffuse basis set is used, SCF do not converge or ridiculous energy observed, it is better to check linear dependent of the basis set. }}} === ΤΟLLIN === {{{#!wiki Tolerance of basis set linear dependent. Default value 1.d-7. }}} = Depend Files = ||Filename ||Description ||Format || || || || || = Examples = == How to perform a direct DFT calculation with B3LYP functional? == {{{ $COMPASS Title Cocaine Molecule test run, CC-PVDZ Basis CC-PVDZ Geometry cocaine.xyz # The molecule geometry is stored in "cocaine.xyz". End Geometry Skeleton # This keyword must be used. $End $xuanyuan Direct # Direct SCF. Schwarz # Schwarz prescreening. $end $scf RKS DFT functional B3LYP Molden # This keyword is used to output SCF orbital to molden format file. $end }}} == How to read molecule orbital as initial guess orbital or restart SCF calculation? == {{{ Suppose you have perform a calculate name with a SCF orbital file in your work directory as test.scforb. Usually, this file atomically generated by SCF module. This file also can be used to restart SCF calculation via read it as initial guess orbital. $COMPASS Title Cocaine Molecule test run, CC-PVDZ Basis CC-PVDZ Geometry cocaine.xyz # The molecule geometry is stored in "cocaine.xyz". End Geometry Skeleton # This keyword must be used. $End $xuanyuan Direct # Direct SCF. Schwarz # Schwarz prescreening. $end # Copy orbital file test.scforb as inporb in BDF_TMPDIR % cp $BDF_WORKDIR/test.scforb $BDF_TMPDIR/inporb $scf RKS DFT functional B3LYP Guess # Read orbital as initial guess orbital Read Molden # This keyword is used to output SCF orbital to molden format file. $end }}}