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 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?

• Type: boolean
• Default: false

DELETE_AO

Do delete AO integral files?

• Type: boolean
• Default: true

DELETE_RESTR_DOCC

Do delete restricted doubly occupieds?

• Type: boolean
• Default: true

DELETE_TPDM

Do delete TPDM file?

• Type: boolean
• Default: true

DO_ALL_TEI

Do transform all TEIs

• Type: boolean
• Default: false

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.

• Type: conv double
• Default: 1e-14

IVO

Do form improved virtual orbitals (IVO)?

• Type: boolean
• Default: false

J_FILE

Half-transformed integrals

• Type: integer
• Default: 91

KEEP_J

Do keep half-transformed integrals?

• Type: boolean
• Default: false

KEEP_PRESORT

Do keep presort file?

• Type: boolean
• Default: false

LAGRAN_DOUBLE

Do multiply the MO-lagrangian by 2.0?

• Type: boolean
• Default: false

LAGRAN_HALVE

Do divide the MO-lagrangian by 2.0?

• Type: boolean
• Default: false

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?

• Type: boolean
• Default: false

PRESORT_FILE

SO-basis presort file

• Type: integer
• Default: PSIF_SO_PRESORT

PRINT_LVL

The amount of information to print to the output file. 1 prints basic information, and higher levels print more information. A value of 5 will print very large amounts of debugging information.

• Type: integer
• Default: 1

PRINT_MOS

Do print MOs?

• Type: boolean
• Default: false

PRINT_OE_INTEGRALS

Do print one-electron integrals?

• Type: boolean
• Default: false

PRINT_REORDER

Do print reordered MOs?

• Type: boolean
• Default: false

PRINT_SORTED_OE_INTS

Do print sorted one-electron integrals?

• Type: boolean
• Default: false

PRINT_SORTED_TE_INTS

Do print sorted two-electron integrals (TEIs)?

• Type: boolean
• Default: false

PRINT_TE_INTEGRALS

Do print two-electron integrals?

• Type: boolean
• Default: false

PSIMRCC

Do specific arrangements for PSIMRCC?

• Type: boolean
• Default: false

QRHF

Do form quasi RHF (QRHF) orbitals?

• Type: boolean
• Default: false

REFERENCE

Reference wavefunction type

• Type: string
• Default: RHF

REORDER

Do reorder MOs?

• Type: boolean
• Default: false

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?

• Type: boolean
• Default: false

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