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| N.A. | For CISD and other single reference method, input HFORB; For MRPT2, MRCI and other multi-reference method, input MCORB }}} Example: {{{ Orbital mcorb }}} === ORBTXT === {{{#!wiki set to read BDF_WorkDir text orbital file, such as $BDF_WORKDIR/$BDFTASK.inporb }}} Example: {{{ Orbtxt inporb }}} === MRPT2 === {{{#!wiki The keyword for MO transformation to J (ij|rs) and K (ir|js) operators, otherwise for full MO transformation. This keyword is used for NEVPT2, MR-NEVPT2 and SDSPT2. }}} Example: {{{ mrpt2 |
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=== INTCRE === {{{#!wiki This keyword can change memory for AOINT saving. maxint=int(maxint*intcre). Default maxint is 268435456. }}} |
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| c.f. ALPHA. | c.f. '''ALPHA'''. |
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| c.f. ALPHA. | c.f. '''ALPHA'''. |
Traint
Contents
Traint is used to transform integrals for post-HF and TDDFT.
General keywords
FROZ
The numbers of frozen core orbitals in $nreps irreps. 1 ≤ $nreps ≤ 8 since only Abelian group symmetry is supported.
DELE
The numbers of virtual orbitals to be deleted in $nreps irreps. 1 ≤ $nreps ≤ 8 since only Abelian group symmetry is supported.
ORBI
For CISD and other single reference method, input HFORB; For MRPT2, MRCI and other multi-reference method, input MCORB
Example:
Orbital mcorb
ORBTXT
set to read BDF_WorkDir text orbital file, such as $BDF_WORKDIR/$BDFTASK.inporb
Example:
Orbtxt inporb
MRPT2
The keyword for MO transformation to J (ij|rs) and K (ir|js) operators, otherwise for full MO transformation. This keyword is used for NEVPT2, MR-NEVPT2 and SDSPT2.
Example:
mrpt2
REORDER
N.A.
VAL
N.A.
INTCRE
- This keyword can change memory for AOINT saving. maxint=int(maxint*intcre). Default maxint is 268435456.
For MCCEPA
MCCEPA
N.A.
UNDMOL
N.A.
For TDDFT
UTDDFT
N.A.
TDDFT
N.A.
ALPHA
The numbers of occupied alpha obitals in $nreps irreps in the TDDFT calculation. 1 ≤ $nreps ≤ 8 since only Abelian group symmetry is supported.
BETA
c.f. ALPHA.
OCCUP
c.f. ALPHA.
For FCI
FCIDUMP
N.A.
SYMM
N.A.
NELE
N.A.
SPIN
N.A.