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TRANSQT

The predecessor to Transqt2. Currently used by the configuration interaction codes, but it is being phased out.

General

AA_M_FILE

MO basis (PQ|RS) type two-electron integrals file

  • Type: integer
  • Default: PSIF_MO_AA_TEI

AB_M_FILE

MO basis (PQ|rs) type two-electron integrals file

  • Type: integer
  • Default: PSIF_MO_AB_TEI

AO_BASIS

The algorithm to use for the \left<VV||VV\right> terms

  • Type: string
  • Possible Values: NONE, DISK, DIRECT
  • Default: NONE

BB_M_FILE

MO basis (pq|rs) type two-electron integrals file

  • Type: integer
  • Default: PSIF_MO_BB_TEI

CHECK_C_ORTHONORM

Do check MO orthogonality condition?

DELETE_AO

Do delete AO integral files?

DELETE_RESTR_DOCC

Do delete restricted doubly occupieds?

DELETE_TPDM

Do delete TPDM file?

DO_ALL_TEI

Do transform all TEIs

FIRST_TMP_FILE

First temporary file

  • Type: integer
  • Default: 150

FZC_A_FILE

Alpha-spin frozen-core file

  • Type: integer
  • Default: PSIF_OEI

FZC_B_FILE

Beta-spin frozen-core file

  • Type: integer
  • Default: PSIF_OEI

FZC_FILE

Frozen-core file

  • Type: integer
  • Default: PSIF_OEI

INTS_TOLERANCE

Minimum absolute value below which integrals are neglected.

IVO

Do form improved virtual orbitals (IVO)?

J_FILE

Half-transformed integrals

  • Type: integer
  • Default: 91

KEEP_J

Do keep half-transformed integrals?

KEEP_PRESORT

Do keep presort file?

LAGRAN_DOUBLE

Do multiply the MO-lagrangian by 2.0?

LAGRAN_HALVE

Do divide the MO-lagrangian by 2.0?

LAG_IN_FILE

MO-basis MO-lagrangian file

  • Type: integer
  • Default: PSIF_MO_LAG

MAX_BUCKETS

Maximum buckets

  • Type: integer
  • Default: 499

MODE

The way of transformation, from ao basis to mo basis or vice versa

  • Type: string
  • Possible Values: TO_MO, TO_AO
  • Default: TO_MO

MOORDER

Numbering of MOs for reordering requests?

  • Type: array
  • Default: No Default

MP2R12A

Transformations for explicitly-correlated MP2 methods

  • Type: string
  • Possible Values: MP2R12AERI, MP2R12AR12, MP2R12AR12T1
  • Default: MP2R12AERI

M_FILE

Output integrals file

  • Type: integer
  • Default: 0

OEI_A_FILE

Alpha-spin one-electron parameters file

  • Type: integer
  • Default: PSIF_OEI

OEI_B_FILE

Beta-spin one-electron parameters file

  • Type: integer
  • Default: PSIF_OEI

OEI_FILE

One-electron parameters file

  • Type: integer
  • Default: PSIF_OEI

OPDM_IN_FILE

MO-basis one-particle density matrix file

  • Type: integer
  • Default: PSIF_MO_OPDM

OPDM_OUT_FILE

AO-basis one-particle density matrix file

  • Type: integer
  • Default: PSIF_AO_OPDM

PITZER

Do use Pitzer ordering?

PRESORT_FILE

SO-basis presort file

  • Type: integer
  • Default: PSIF_SO_PRESORT

PSIMRCC

Do specific arrangements for PSIMRCC?

QRHF

Do form quasi RHF (QRHF) orbitals?

REFERENCE

Reference wavefunction type

  • Type: string
  • Default: RHF

REORDER

Do reorder MOs?

RESTRICTED_DOCC

An array giving the number of restricted doubly-occupied orbitals per irrep (not excited in CI wavefunctions, but orbitals can be optimized in MCSCF)

  • Type: array
  • Default: No Default

RESTRICTED_UOCC

An array giving the number of restricted unoccupied orbitals per irrep (not occupied in CI wavefunctions, but orbitals can be optimized in MCSCF)

  • Type: array
  • Default: No Default

SORTED_TEI_FILE

MO-basis sorted two-electron integrals file

  • Type: integer
  • Default: PSIF_MO_TEI

SO_S_FILE

SO basis overlap matrix file

  • Type: integer
  • Default: PSIF_OEI

SO_TEI_FILE

SO basis two-electron integrals file

  • Type: integer
  • Default: PSIF_SO_TEI

SO_T_FILE

SO basis kinetic energy matrix file

  • Type: integer
  • Default: PSIF_OEI

SO_V_FILE

SO basis potential energy matrix file

  • Type: integer
  • Default: PSIF_OEI

TPDM_ADD_REF

Do add reference contribution to TPDM?

TPDM_FILE

MO-basis two-particle density matrix file

  • Type: integer
  • Default: PSIF_MO_TPDM

Expert

RAS1

An array giving the number of orbitals per irrep for RAS1

  • Type: array
  • Default: No Default

RAS2

An array giving the number of orbitals per irrep for RAS2

  • Type: array
  • Default: No Default

RAS3

An array giving the number of orbitals per irrep for RAS3

  • Type: array
  • Default: No Default

RAS4

An array giving the number of orbitals per irrep for RAS4

  • Type: array
  • Default: No Default

WFN

Wavefunction type

  • Type: string
  • Default: CCSD