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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.