Subject: RE: overlap integrals

From: "Smith JA (Jack)" <[email-masked]>
Date: Mon, 9 Oct 2000 08:11:55 -0500

> I am looking forroutines which calculate overlap integrals and other 
> one and two electron properties between different atoms in a Slater 
> basis set as a function of interatomic distance. Programs like this 
> were available through the QCPE but are now listed as unavailable. 
> Rather than to use overlap tables, I would rather have a program at 
> my disposal. Does any one have a working version of working 
> copies of QCPE 117, 118, 119, 202, 153.
> 
Scott:

  I don't have the QCPE routines, but I do have my own routines for all the
1-center 1- and 2-electron STO integrals and most of the 2-center 1-electron
integrals for arbitrary orientations (i.e., not just diatomics).  They were
written during the mid-70's in Fortran.  The routines are based on extensive
notes prepared by Frank Harris (I don't know if these notes were ever
formally published).  Most of the algorithms are based on recursion
formulae, so there is no upper limit on the n,l,m quantum numbers.  They are
part of a larger program called PHATPSY which implements a "projected atoms
approach to large and extended systems".  I can send you the source if
you're interested.

- Jack

-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-
 Jack A. Smith             ||
 Union Carbide             || Phone:  (304) 747-5797
 Catalyst Skill Center     || FAX:    (304) 747-4672
 P.O. Box 8361             || 
 S. Charleston, WV  25303  || [email-masked]
-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-