The SAPT-5s water pair potential
See:
Gerrit C. Groenenboom,
Eric M. Mas,
Robert Bukowski,
Krzysztof Szalwwicz,
Paul E. S. Wormer,
and
Ad van der Avoird,
Water Pair and Three-Body Potential of Spectroscopic Quality from
Ab Initio Calculations,
Phys. Rev. Lett. 84, 4072 (2000).
The Fortran 77 routines are available on the
EPAPS ftp-site:
Document No. E-PRLTAO-84-060018.
You may also use our local ftp server here in Nijmegen (Netherlands)
ftp://ftp.theochem.ru.nl/pub/theochem/gerritg/E-PRLTAO-84-060018/.
Further details are given in the README.TXT file available on these ftp-sites.
Our local ftp site also contains the Fortran 90 program "cart2euler.f"
which converts cartesian coordinates of two water molecules to the
Euler angles required by "sapt5s.f".
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Last updated: February 26, 2001; January 8 2011, by Gerrit C. Groenenboom,
e-mail: gerritg at theochem dot ru dot n.