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For CISD and other single reference method, input HFORB For MRPT2, MRCI and other multi-reference method, input MCORB |
For CISD and other single reference method, input HFORB; For MRPT2, MRCI and other multi-reference method, input MCORB |
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
For CISD and other single reference method, input HFORB; For MRPT2, MRCI and other multi-reference method, input MCORB
Example:
Orbital mcorb
MRPT2
The keyword for MO transformation to J (ij|rs) and K (ir|js) operators and (ia|bb) and (ib|ab), otherwise for full MO transformation.
Example:
mrpt2
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.