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location: traint

Traint

Contents

  1. Traint
    1. General keywords
      1. FROZ
      2. DELE
      3. ORBI
      4. ORBTXT
      5. XvrUse
      6. MRPT2
      7. C4ITD
      8. REORDER
      9. VAL
      10. INTCRE
    2. For MCCEPA
      1. MCCEPA
      2. UNDMOL
    3. For TDDFT
      1. UTDDFT
      2. TDDFT
      3. ALPHA
      4. BETA
      5. OCCUP
    4. For FCI
      1. FCIDUMP
      2. SYMM
      3. NELE
      4. SPIN

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. When expandmo set VSDS the output file has printed nsxvr as dele orbital numbers.

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. This keyword can not calculate MO >255 for the molecule without symmetry.

Example: 

mrpt2

REORDER

N.A.

VAL

N.A.

INTCRE

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.