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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 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

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