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| Traint is used to transform integrals for post-HF and TDDFT. | Traint is used to transform AO-basis integrals to the MO basis for non-integral-direct post-HF and TDDFT. |
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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 }}} === XvrUse === {{{#!wiki The keyword for alternatively deleting virtual MOs by MCSCF XVR when keyword 'Dele' are not used to set delete MOs. Default is .false. However, the keyword 'Dele' is prior to 'XvrUse'. }}} === 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. }}} === C4ITD === {{{#!wiki The keyword for full MO transformation to the old MRCISD code of $DRT and $MRCI, otherwise no this keyword for the default full MO transformation using the J operator like code. }}} 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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| N.A. | Synonym: UMP2 Prepares the MO integrals for U-TDDFT and U-MP2 calculations. |
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| N.A. | Synonyms: RTDDFT, MP2, RMP2 Prepares the MO integrals for R-TDDFT and R-MP2 calculations. |
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| The numbers of occupied alpha obitals in $nreps irreps in the TDDFT calculation. 1 ≤ $nreps ≤ 8 since only Abelian group symmetry is supported. | The numbers of occupied alpha orbitals in $nreps irreps in the TDDFT calculation. 1 ≤ $nreps ≤ 8 since only Abelian group symmetry is supported. |
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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 AO-basis integrals to the MO basis for non-integral-direct 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
XvrUse
The keyword for alternatively deleting virtual MOs by MCSCF XVR when keyword 'Dele' are not used to set delete MOs. Default is .false. However, the keyword 'Dele' is prior to 'XvrUse'.
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.
C4ITD
The keyword for full MO transformation to the old MRCISD code of $DRT and $MRCI, otherwise no this keyword for the default full MO transformation using the J operator like code.
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
Synonym: UMP2
Prepares the MO integrals for U-TDDFT and U-MP2 calculations.
TDDFT
Synonyms: RTDDFT, MP2, RMP2
Prepares the MO integrals for R-TDDFT and R-MP2 calculations.
ALPHA
The numbers of occupied alpha orbitals 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.