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cints - One- and Two-Electron (Derivative) Integrals Program




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.




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input.dat Input file FILE30 Checkpoint file FILE31


FILE33   Electron repulsion integrals
FILE35   All one-electron integrals


Input for this program is read from the file input.dat. Most of the keywords are not necessary for routine task. The following keywords are valid:

PRINT = integer

.nr )E 0
Determines amount of information to be printed. Defaults to 0.

CUTOFF = integral

.nr )E 0
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

.nr )E 0
The file number to store overlap integrals. Defaults to 35.

T_FILE = integer

.nr )E 0
The file number to store kinetic energy integrals. Defaults to 35.

V_FILE = integer

.nr )E 0
The file number to store nuclear attraction integrals. Defaults to 35.

ERI_FILE = integer

.nr )E 0
The file number to store electron repulsion integrals. Defaults to 33.
November 19, 2017