Provided by: psi3_3.4.0-6ubuntu1_amd64 
NAME
transqt − transforms one and two electron integrals over
symmetry orbitals into integrals over molecular orbitals.
DESCRIPTION
The program transqt reads molecular orbital coefficients
from FILE30 and uses them to transform the one and two elec‐
tron integrals contained in FILE33 , FILE35 , FILE36 , and
FILE37 to integrals over molecular orbitals. No integrals
involving frozen occupied and unoccupied orbitals (as deter‐
mined from user input) are transformed. As a consequence,
the program must be re‐run whenever the user‐input frozen
orbital arrays are changed. The program uses a straightfor‐
ward four single‐index transformation algorithm, modified to
use matrix multiplications for each quarter‐transform.
Additionally, restricted transformations have been imple‐
mented when an MP2 or MP2‐R12/A energy is desired. Further,
the program is capable of backtransforming the Lagrangian
and one‐ and two‐particle density matrices from correlated
calculations. This assumes that the terms involving core
orbitals are present, but those involving frozen virtual
orbitals are not.
REFERENCES
General integral transformation methods:
1. S. Wilson, "Four‐Index Transformations," in Methods in
Computationsl Chemistry, Vol. 1, S. Wilson, ed., Plenum
Press, 1987.
TRANSQT references:
1. C. D. Sherrill, "Computational Algorithms for Large‐
Scale Full and Multi‐Reference Configuration Interac‐
tion Wavefunctions", Ph.D. Dissertation, University of
Georgia, 1996.
FILES REQUIRED
input.dat
FILE30
FILE33
FILE35
FILE36
FILE37
FILES GENERATED
output.dat
FILE71 (one‐electron integrals)
FILE72 (two‐electron integrals)
INPUT OPTIONS
The following command‐line options are available:
‐quiet
This gives the same result as PRINT=0.
‐backtr
This runs a back‐transformation and has the same effect
as BACKTRANS=TRUE.
‐mp2r12a type
This tells TRANSQT to transform non‐standard two‐elec‐
tron integrals required in MP2‐R12/A calculations.
Program CR12INTS must be run prior to the transforma‐
tion. type should take values from 0 to 2, where 0
refers to regular ERIs and one‐electron integrals, 1 ‐
to two‐electron integrals over the r12 operator, and 2
to two‐electron integrals over the [r12,T1] operator.
Thus, to obtain a complete set of integrals TRANSQT
needs to be run three times.
Additional input is read from the file input.dat. The fol‐
lowing keywords are valid:
BACKTRANS = boolean
This is set to TRUE for a back‐transformation of the
Lagrangian and the one‐ and two‐particle density matri‐
ces from the MO basis to the AO basis. It is assumed
that these quantities are given in terms of the corre‐
lated orbital order. TRANSQT will rearrange them into
the Pitzer order but with frozen virtuals at the top
(this occurs during the pre‐sort for the two‐pdm).
CHECK_C_ORTHONORM = boolean
If TRUE, then check the orthonormality of the SCF coef‐
ficient matrix.
MEMORY = (real MB)
Gives the amount of core memory to be used, in
megabytes.
WFN = string
This is the type of wavefunction ultimately desired.
If the value is set to MP2, then only a restricted
transformation which produces integrals necessary for
the evaluation of the MP2 energy is performed. Other‐
wise, a full transformation is carried out. The
default is CCSD.
PRINT = integer
Determines the verbosity of the printing information.
A print value of 0 gives minimal information, while 5
gives debugging information (do NOT use print levels
above 3 for more than 20 basis functions). The default
is 0.
FROZEN_DOCC = integer_vector
Array giving the number of doubly occupied orbitals to
be frozen per irreducible representation, using Cotton
ordering. The default is a zero array.
FROZEN_UOCC = integer_vector
Array giving the number of virtual molecular orbitals
per irrep to be deleted from the transformed integrals.
The default is a zero array.
DELETE_AO = boolean
If TRUE, then the AO integrals will be deleted after
the transformation. The default is TRUE.
DELETE_TPDM = boolean
If TRUE, then the MO‐basis two‐particle density matrix
will be deleted after a back‐transformation. The
default is TRUE.
FREEZE_CORE = boolean
If this is true then the transformed one‐ and two‐elec‐
tron integrals involving frozen core orbitals will not
be obtained or written out. The transformed one‐elec‐
tron integrals will incorporate the effects of the
frozen electrons (i.e. the one‐electron operator h(i)
will become the frozen core operator h’(i)), and the
frozen core energy will be obtained (it is written out
as the first word of the one‐electron integral output
file). If FREEZE_CORE is false, then the frozen core
orbitals will be included in the transformation, and
the frozen core energy will be set to zero.
MAX_BUCKETS = integer
Maximum number of buckets to use during the Yoshimine
sort. The default is 199.
MOORDER = integer_vector
This specifies a molecular orbital reordering vector.
It will only be used if REORDER = YES. This vector
contains first the ordering for the orbitals in the
first irreducible representation and then the second
and so on. The first orbital of each irreducible rep‐
resentation is numbered 1. There is no default. This
reordering affects the SCF coefficient matrix BEFORE
the transformation; the post‐transform order is given
by a different array.
REORDER = boolean
The molecular orbitals will be reordered if this is
true, in which case, the MOORDER parameter must be
present. The default is false. This has nothing to do
with the reordering done AFTER the transformation (to a
more convenient order for correlated procedures).
PRINT_MOS = boolean
If TRUE, the SCF coefficient matrix is written to out‐
put. The default is FALSE.
PRINT_REORDER = boolean
If true prints reordering array which maps Pitzer‐
ordered orbitals to correlated order. This is not the
same as the MOORDER array, which has to do with
reordering BEFORE the transformation.
S_FILE = integer
If USE_IWL=TRUE, this gives the file number for the
overlap integrals. The default is 35.
T_FILE = integer
If USE_IWL=TRUE, this gives the file number for the
kinetic energy integrals. The default is 36.
V_FILE = integer
If USE_IWL=TRUE, this gives the file number for the
nuclear attraction integrals. The default is 37.
AO_TEI_FILE = integer
This gives the file number for the SO two‐electron
integrals to be read in for transforming. The default
is 33.
J_FILE = integer
This gives the file number for the intermediate file
containing the half‐transformed two‐electron integrals.
The default value is 91.
KEEP_J = boolean
If this is true then the half‐transformed integrals
will not be deleted when the transformation is com‐
plete. The default is FALSE.
M_FILE = integer
This gives the file number for the intermediate file
containing the fully transformed two‐electron inte‐
grals. The default value is 72.
FIRST_TMP_FILE = integer
Gives the number of the first temp file to be used dur‐
ing the Yoshimine sorts. Default is 100.
LAG_IN_FILE = integer
This is the unit number for the MO Lagrangian which is
to be read in during backtransformations. It is
expected that the Lagrangian is stored on disk in
binary format in a matrix of dimensions (nmo ‐
nfzv)*(nmo‐nfzv). The Lagrangian is symmetrized and
then backtransformed and written after the AO one‐par‐
ticle density matrix in OPDM_OUT_FILE.
OPDM_IN_FILE = integer
This is the unit number for the MO one‐particle density
matrix to be read in during backtransformations. The
one‐pdm is in binary format and has dimensions nmo by
nmo.
OPDM_OUT_FILE = integer
This is the unit number to which the AO one‐particle
density matrix will be written out. Only the lower
triangle is written. The AO Lagrangian will be written
just after the AO one‐pdm, again in lower‐triangle for‐
mat.
PRESORT_FILE = integer
This gives the file number for the intermediate file
containing the presorted SO‐basis two‐electron inte‐
grals. The default is 41.
KEEP_PRESORT = boolean
If this is true then the presorted SO‐basis two‐elec‐
tron integrals will not be deleted when the transforma‐
tion is complete. The default is FALSE.
SORTED_OEI_FILE = integer
This gives the file number for the final, sorted one
electron integrals. The default is 71.
SORTED_TEI_FILE = integer
This gives the file number for the final, sorted two
electron integrals. The default is 72.
TPDM_ADD_REF = boolean
If TRUE, then the program will automatically add the
contributions of the single determinant reference to
the two‐particle density matrix. The default is TRUE
for wfn = QVCCD and FALSE otherwise.
TPDM_FILE = integer
This gives the file number for the two‐particle density
matrix which is to be back‐transformed if BACK‐
TRANS=TRUE. The default is 77.
TOLERANCE = integer
This gives the exponent of the cutoff value for the
elimination of two‐electron integrals from the list of
those written to disk. The default is 14, giving a
cutoff of 1e‐14.
PRINT_TE_INTEGRALS = boolean
If this is true then the fully‐transformed two‐electron
integrals will be written to output.dat The default is
FALSE, and this should not be set to TRUE for any but
the smallest basis sets (e.g. fewer than 10 functions).
PRINT_OE_INTEGRALS = boolean
If this is true then the fully‐transformed one‐electron
integrals will be written to output.dat The default is
FALSE, and this should not be set to true for any but
very small basis sets (e.g. fewer than 20 functions).