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C++ program help
Post 302256639 by rushhour on Monday 10th of November 2008 09:50:16 AM
11-10-2008
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LEARN ABOUT DEBIAN
cints
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