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 spherical 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
The file number to store electron repulsion integrals. Defaults to 33.
Psi Release 3.0 Last change: 04 Jan, 2000 1