##master-page:HelpTemplate ##master-date:Unknown-Date #format wiki #language en #Please change following line to BDF module name = Localmo = Molecule orbital localization module. <> {{{ LocalMO is used to localize molecular orbital. Boys localization and trust region localization approaches are supported. }}} {{{ SCF Orbital Spreads (OS) are printed in file $BDFTASK.scfmos and MCSCF OSs are printed in file $BDFTASK.mcscfmos. SCF Orbital Centers (OC) are printed in file $BDFTASK.scfmos and MCSCF OCs are printed in file $BDFTASK.mcscfmos. }}} == General keywords == === Boys === {{{#!wiki Boys localization approach. This is default localization functional. }}} === Mboys === {{{#!wiki Modified Boys localization approach. Next line is an integral to set powern. For example: Mboys 2 }}} === 4cent === {{{#!wiki Four-center momentlocalization approach. Next line is an integral to set powern. For example: 4CENT 1 }}} === Pipek === {{{#!wiki Pipek-Mezey localization approach. Default is using Mulliken charge. When user wants to use Lowdin charge, please set keyword "Lowdin". Default is using Jacobi sweep optimization to localize molecular orbitals. When user wants to use trust-region optimization, please set keyword "trust". }}} === Withsym === {{{#!wiki CMO with symmetry can be localized keeping symmetry, only work on Pipek-Mezey, Boys and MBoys localizations. }}} === Mulliken === {{{#!wiki Pipek-Mezey localization approach using Mulliken charge. }}} === Lowdin === {{{#!wiki Pipek-Mezey localization approach using Lowdin charge. }}} === Jacobi === {{{#!wiki Pipek-Mezey localization approach using Jacobi sweep optimization. }}} === Trust === {{{#!wiki Pipek-Mezey localization approach using trust-region optimization. }}} === Hybridboys === {{{#!wiki Pipek-Mezey and boys localizations can use hybrid Jacobi sweep and trust-region optimizations by this keyword and the next line set optimization cycle number. Default is not to use hybrid method. when the cycle number is negative only virtual space is localized by Hybrid method or all the subspace is localized by Hybrid method. For example: Hybridboys -100 ! only virtual space is first localized by Jacobi sweep 100 times or converge to set hybrid threshold by keyword "Hybridthre". Hybridboys 100 ! all subspaces are first localized by Jacobi sweep 100 times or converge to set hybrid threshold by keyword "Hybridthre". }}} === Hybridthre === {{{#!wiki The threshold of hybrid Pipek-Mezey and boys localizations for the preceding Jacobi sweep optimization. Default is 1.d-2 of orbital charge. For example: Hybridthre 1.d-3 }}} === Thresh === {{{#!wiki Two float point number to give threshold of localization. For example: Thresh 1.d-8 1.d-8 }}} === Tailcut === One float point number to give threshold of cutoff FLMO tail. Default : 1.d-2 For example: {{{#!wiki Tailcut 1.d-3 }}} === Threshpop === One float point number to give threshold of loewdin population. Default : 1.d-1 For example: {{{#!wiki Tailcut 1.d-2 }}} === Maxcycle === {{{#!wiki Maximum number of iterations allowed for localization. }}} === Rohfloc === {{{#!wiki Localize ROHF/ROKS orbitals. If do not exist this keyword, program will localize RHF/RKS/UHF/UKS. The localized MOs (LMOs) are outputted in the format file $BDFTASK.localorb. Notice: LMOs of RHF/RKS/UHF/UKS are also outputted in the format file $BDFTASK.localorb. }}} === mcscfloc === {{{#!wiki Localize MCSCF orbitals. The localized MOs (LMOs) are outputted in the format file $BDFTASK.lmomcorb. }}} === Orbital === {{{#!wiki next line inputs 'hforb' for SCF localization or 'mcorb' for MCSCF localization. Default is not to input this keyword. For example : Orbital mcorb }}} === Orbread === {{{#!wiki If set this keyword input MOs in the format file $BDFTASK.inporb will be read as initial MOs. }}} === Flmo === {{{#!wiki Project LMO to pFLMO, which is needed to the next least-change localization. It is not useful in MCSCF localization and can not be input when the keyword 'mcscfloc' appears. }}} === OccOne === {{{#!wiki divide double and single occupation when use this keyword. Default : true . }}} === OccTot === {{{#!wiki combine double and single occupation when use this keyword. Default : false . }}} === Frozocc === {{{#!wiki Frozen occupied orbitals. Next line is an integral to set frozen orbital number. For example: Frozocc 10 }}} === Frozvir === {{{#!wiki Frozen virtual orbitals. Next line is an integral to set frozen orbital number. For example: Frozvir 10 }}} === Analyze === {{{#!wiki Analyze LMO orbitals. This keyword will calculate sum|i||a| and Molecular Orbital Spread (MOS). It needs to have file with name of $BDFTASK.testorb and this file is format file like scforb and casorb. Next line is an two integral to set occupied orbital number. For example: RHF : set alpha and Beta orbital number. Analyze 10 10 ROHF or UHF : set alpha and Beta orbital number for spin multiplicity (2S+1) = 3. Analyze 11 9 MCSCF : set inactive (doubly occupied) and active orbitals for CAS(4,4) Analyze 8 4 }}} === Iapair === {{{#!wiki One float point number to give threshold of cutoff sum|i||a|. Default : 1.d-4 For example: Iapair 1.d-3 }}} === Momatch === {{{#!wiki Match two type MOs with format name of $BDFTASK.testorb and $BDFTASK.checkorb, respectively. If use UHF/UKS, it is default to match alpha and Beta orbital. If do not exist $BDFTASK.checkorb , this keyword will be skipped. For example: the following input keywords will match FLMO and CASSCF MOs, flmoorb as testorb is bra (alpha in output file) and canorb as checkorb is ket (beta in output file). %cp $BDF_WORKDIR/$BDFTASK.flmoorb $BDF_WORKDIR/$BDFTASK.testorb %cp $BDF_WORKDIR/$BDFTASK.canorb $BDF_WORKDIR/$BDFTASK.checkorb $localmo mcscfloc analyze 8 4 momatch $end }}} === Directgrid === {{{#!wiki Use grid to calculate sum|i||a|. Default is false. }}} === Nolmocls === {{{#!wiki Use to skip localization of inactive MOs of MCSCF and occupied MOs of SCF. Default is false. }}} === Nolmoact === {{{#!wiki Use to skip localization of active MOs of MCSCF and single occupied MOs of ROHF/ROKS. Default is false. Note that the single occupied MOs of ROHF/ROKS is default to skip localization. }}} === Nolmovir === {{{#!wiki Use to skip localization of virtual MOs. Default is false. }}} === Moprt === {{{#!wiki Use to print coefficients of LMOs. Default is false. }}} == Expert keywords == === Maxcycle === {{{#!wiki Iteration number of localization, default is 500. }}} === Print === {{{#!wiki Print optimization information as example: Print 2 }}} = Depend Files = || Filename || Description || Format || || || || || = Examples = = Insert latex = You can insert latex formula as {{{#!latex \begin{equation} \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i) \end{equation} }}} You can also insert a latex formular inline The basis is <>