Psi Release 3.0 1
cints(1) PSI COMMANDS FOR UNIX USERS cints(1)
NAME
cints - One- and Two-Electron (Derivative) Integrals Program
DESCRIPTION
The program cints computes (derivative) integrals of some
one- and two-electron operators which appear in quantum
chemical theories over symmetry-adapted cartesian and spher-
ical harmonics Gaussian functions.
DOCUMENTATION
Man-page is no longer supported. HTML-based documentation is
in index.html.
input.dat Input file
FILE30 Checkpoint file FILE31
Input for this program is read from the file input.dat.
Most of the keywords are not neccessary for routine task.
The following keywords are valid:
PRINT = integer
Determines amount of information to be printed.
Defaults to 0.
CUTOFF = integral
The negative of the exponent of the cutoff imposed on
two-electron integrals. Default is 15 which results in
two-electron integrals of greater than 1e-15 magnitude
to be stored in FILE33.
S_FILE = integer
The file number to store overlap integrals. Defaults to
35.
T_FILE = integer
The file number to store kinetic energy integrals.
Defaults to 35.
V_FILE = integer
The file number to store nuclear attraction integrals.
Defaults to 35.
ERI_FILE = integer
Psi Release 3.0 Last change: 04 Jan, 2000 1
cints(1) PSI COMMANDS FOR UNIX USERS cints(1)
The file number to store electron repulsion integrals.
Defaults to 33.
Psi Release 3.0 Last change: 04 Jan, 2000 2