Traint

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

XVRUSE

The keyword for alternatively deleting virtual MOs by MCSCF XVR when keyword 'delete' are not used to set delete MOs. Default is .false.

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.