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MCSCF

Multi-configurational self consistent field program. When no active space exists, this is back to approximate second-order RHF. 

General keywords

AutoMC

This keyword can not be used. default: .false. If users also set close, active, actel in the following input file. the automically set active space will be covered by the user set ones.

Example:

Core

Example:

Delete

Example:

Close

Example:

Active

Example:

XvrSet

The keyword to set MCSCF XVR obtained by expandmo with keyword VSD. The keyword to set MCSCF MO order by closed, active, Vir and Xvr. Default is .false.

See example : test126.inp

Virdel

The keyword to set MCSCF MO order by closed, active, Xvr and Vir. Default is .false.

See example : test126.inp

XvrUse

The keyword to print MCSCF XVR to chkfil for the following module of traint where the same keyword XvrUse can be used to instead of delete. Default is .false.

actel

Example:

RootPrt

Example:

RootPrt
 3   # the third state (root) energies will be printed.

Symmetry

Example:

Symm

Example:

Spin

Example 1:

Spin
 1   # singlet

Example 2:

Spin
 2  # doublet

Roots

Three or one lines should be provided.

Line 1: Two or three integrals. The first one is the number of averaged states and the second one is the number of states calculated in CI. If the third number is one, the lowest states will be averaged with the same weights; if it is zero or missing, two additional lines should be provided.

Line 2: which states should be averaged

Line 3: weight of states in state-average calcualtion

Example:

Roots
3  4     # 3 states will be averged, 4 states will be calculated
1 2 3   # States 1 2 3 will be averged
1 1 1    # equal weight for each state

This is equivalent to

Roots
3  4  1   # The first 3 states will be averged with the same weights & 4 states will be calculated

Actfrz

use to frozen active MOs which are indeed core orbitals, this is employed to calculate core excitations. Line 1: number of frozen active MOs Line 2: index of frozen active MOs

Example:

actfrz
3
10 11 12  ! these three MOs are core orbitals 

CVS

Core Valence Separation for Core excitation for GUGA if use this keyword. Default = .false.

Example:

RAS

several lines should be provided for controlling RASSCF calculations. Line 1: number for different RAS spaces, like RAS1, RAS2, RAS3, ...., the index for CAS space which all electron excitations are allowed. Line 2: allowed excitation electron number of the double occupied RAS spaces or all electrons of CAS or allowed accept electrons of unoccupied RAS space. From Line 3 to Line (RAS spaces number plus 2) set active orbital with symmetry of these RAS spaces.

Example:

ras
2 2  ! there are two RAS spaces, the second RAS space is CAS space.
2 6  ! first RAS space (RAS1) allows maximum 2 electrons are excited. second RAS space (RAS2) allow all of 6 electrons are excited. 
5 0 0 3  ! active orbitals of each irreps of RAS1
0 2 3 1  ! active orbitals of each irreps of RAS2.

Comment:

   With keyword 'RAS' setting, keywords 'active' is useless and can be missing.

GAS

several lines should be provided for controlling GASSCF calculations. Line 1: number for GAS spaces, like GAS1, GAS2, GAS3, .... Line 2: minimum electron occupation numbers for the GAS spaces. Line 3: maximum electron occupation numbers for the GAS spaces. From Line 4 to Line (GAS spaces number plus 3) set active orbital with symmetry of these GAS spaces.

Example:

gas
2    ! there are two GAS spaces.
2 4  ! minimum electron occupation numbers for the GAS spaces.
4 10 ! maximum electron occupation numbers for the GAS spaces.
2 0 0 0  ! active orbitals of each irreps of GAS1
2 0 2 2  ! active orbitals of each irreps of GAS2.

Comment:

   With keyword 'RAS' setting, keywords 'active' is useless and can be missing.

MixCI

Four lines should be provided for controlling state average CASSCF calculations with different spin and space symmetries of CAS-CI. Line 1: number for different types of CI. Line 2: spin multiplicity for each type of CI. Line 3: averaged state number for each type of CI. Line 4: irreducible representation number for each type of CI.

Example:

MixCI
  3      # number for three types of CI.
1 3 5    # singlet, triplet and quintet for three types of CI, respectively.
3 1 2    # three, one and two averaged states for three types of CI, respectively, sum of them must be equal to that setting in 'Nroots'.
1 4 3    # first, fourth, third irreducible representation for three types of CI, respectively.

Comment:

   With keyword 'MixCI' setting, keywords 'spin' and 'symmetry' are useless and can be missing.

Guess

Notice:

  Guess : read   is set with recent MCSCF MOs as initial MOs from WORKDIR by the formatted File inporb, canorb, scforb 
                 in turn. File name are $BDFTASK.inporb, $BDFTASK.canorb, $BDFTASK.scforb, respectively.
  Guess : hforb  is default with SCF MOs as initial MOs from TMPDIR by the unformatted File hforb.
  Guess : mcorb  is set with recent MCSCF MOs as initial MOs from TMPDIR by the unformatted File mcorb.
  Guess : inporb is set with recent MCSCF MOs as initial MOs from WORKDIR by the formatted File inporb, canorb, scforb 
                 in turn.
  Guess : atom   is set with orthonormal atomic orbitals (OAOs) as initial MOs. 
  Guess : hcore  is set with Nuclear core Hamiltonian as initial MOs.
  Guess : huckel is set with Extend Huckel Hamiltonian as initial MOs.
  Guess : lmo    is set with SCF localized MOs (LMOs) as initial MOs. File name is $BDFTASK.localorb.
  Guess : lmomc  is set with MCSCF localized MOs (LMOs) as initial MOs. File name is $BDFTASK.lmomcorb.
  Guess : pflmo  is set with pFLMOs as initial MOs. File name is $BDFTASK.pflmoorb.
  Guess : cflmo  is set with FLMOs as initial MOs to perform energy ordering as ascend order. 
                 output file is $BDFTASK.mcinporb.
  Guess : flmo   is set with FLMOs as initial MOs. File name is $BDFTASK.flmoorb.
  Guess : mcinp  is set with $BDFTASK.mcinporb as initial MOs with energy order as ascend order. 

Example 1:

Guess
 hforb   # read SCF MOs from scratch file, which is default.

Example 2:

Guess
 hcore   # with Nuclear core Hamiltonian as initial MOs.

Example 3:

Guess
 inporb   # read from local files '$Project.inporb', '$Project.canorb', and '$Project.scforb' in turn to find guess MOs.

Example 4:

Guess
 mcorb   # read CASSCF MOs from scratch file.

Direct

Molden

iprtmo

iCI

iCIPT2

CFGICI

GUGA

SOCCAS

SOCene

$xuanyuan

scalar

heff

3

soint

hsoc

2

$end

SOCcri

Actopt

CIread

iCIread

NCIsave

Example:

SaveLoop

Example:

Quasi

Werner

Commit:

Notice: please check results by keyword Quasi, if they are different, please check by other program like MOLPRO and MOLCAS.

Mixopt

Localmc

Notice: Local MCSCF method only supports to the nonsymmetric system by keyword 'nosym'.  Notice: which needs previously to calculate Localmo program at least once to calculate dipole moment,  Notice: or use fragment Local SCF by pFLMO to form pLMO. 

Locpflmo

Locflmo

Ltopdown

NoLmocls

NoLmoact

NoLmovir

Lmcnmo

Seleci

Example:

SELEREF 
 3 4 2
2200  
2110
2020

Example:

SELEREF 
 0 0 2  ! read from file select1 or select2 with maximum 2 electron excitation

SortAct

Example:

Sortact
 3
 10 15 20   # this means that MO 10 <=> 12; 15 <=> 13; 20 <=> 14
 12 13 14   # the 10, 15, 20 MOs are sorted to active space while 12, 13, 14 are sorted out, respectively. 

Enesort

NoProperty

Nature

Notice: Nature can not be used on Local MCSCF calculation.

Qcmo

StateMO

MO2AO

AOintSort

IntCre

NoGrad

iCAS

Actadd

MOM

SVD

Hungary

Parameter keywords

Conv

Example:

Conv
1.d-8 1.d-4

Macit

Example:

Micit

Example:

Mocit

CIiter

Example:

Ucutoff

Example:

Maxassign

NODE

Example:

WEI

Example:

PLOOP

Example:

NREF

Example:

NVFF

Example:

THRESHMAC

Example:

THRESORB

Example:

THRESCUT

Example:

THRESICAS

Example:

CMIN

Example:

ACTMIN

Example:

ENEONLY

ORBONLY

GORBMAX

Example:

CSFCRI

PRTCRI

PRTITER

Example:

mcscf (last edited 2023-03-31 07:09:09 by leiyibo)