
TRANSQT¶
The predecessor to Transqt2. Currently used by the configuration interaction codes, but it is being phased out.
General¶
AO_BASIS¶
The algorithm to use for the
terms
- Type: string
- Possible Values: NONE, DISK, DIRECT
- Default: NONE
CHECK_C_ORTHONORM¶
Do check MO orthogonality condition?
- Type: boolean
- Default: false
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
INTS_TOLERANCE¶
Minimum absolute value below which integrals are neglected.
- Type: conv double
- Default: 1e-14
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
MP2R12A¶
Transformations for explicitly-correlated MP2 methods
- Type: string
- Possible Values: MP2R12AERI, MP2R12AR12, MP2R12AR12T1
- Default: MP2R12AERI
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
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
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_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
SORTED_TEI_FILE¶
MO-basis sorted two-electron integrals file
- Type: integer
- Default: PSIF_MO_TEI
SO_TEI_FILE¶
SO basis two-electron integrals file
- Type: integer
- Default: PSIF_SO_TEI
TPDM_ADD_REF¶
Do add reference contribution to TPDM?
- Type: boolean
- Default: false