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⇤ ← Revision 1 as of 2018-06-07 07:26:23
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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 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.