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:

Orbital
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.