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cints

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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
 
 


 
 

output.dat
FILE33   Electron repulsion integrals
FILE35   All one-electron integrals

 
INPUT FORMAT
 

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