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

N.A.

REORDER

N.A.

VAL

N.A.

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.