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Revision 4 as of 2018-10-29 07:39:59

location: traint

Traint

Contents

  1. Traint
    1. General keywords
      1. FROZ
      2. DELE
      3. ORBI
      4. MRPT2
      5. REORDER
      6. VAL
    2. For MCCEPA
      1. MCCEPA
      2. UNDMOL
    3. For TDDFT
      1. UTDDFT
      2. TDDFT
      3. ALPHA
      4. BETA
      5. OCCUP
    4. For FCI
      1. FCIDUMP
      2. SYMM
      3. NELE
      4. SPIN

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

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.

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.