CHELPG program available
Thanks to Curt Breneman from Rensselaer Polytechnic Institute (e-mail:
breneman "at@at" quant.chem.rpi.edu) and Kenneth Butehof from Case Western
Reserve
University (e-mail: kxb3 "at@at" po.cwru.edu) we have another addition to our
archives: CHELPG program to fit atomic net charges to electrostatic potential
from ab initio calculations. You need Gaussian 90 utility library to be
able to obtain executable version, since the program reads in a checkpoint
file from Gaussian90. The files are:
chelpgunix.f - the original UNIX version of the CHELPG program from Curt
chelpgcray.f - the CRAY version of CHELPG program (not yet vectorized)
submitted by Ken
chelpgcray.doc - a short doc explaining the format of input file for CHELPG
written by Ken
You can get it through anonymous ftp as:
%ftp www.ccl.net (or ftp 128.146.36.48)
Login: anonymous
Password: your_email_address
ftp> ascii
ftp> cd pub/chemistry/chelpg
ftp> get chelpgunix.f
ftp> get chelpgcray.f
ftp> get chelpgcray.doc
If you do not have ftp, you can still get the program by sending e-mail
message to OSCPOST "at@at" osc.edy or OSCPOST "at@at" OHSTPY.BITENT containing
lines:
send chelpg/chelpgunix.f from chemistry
send chelpg/chelpgcray.f from chemistry
send chelpg/chelpgcray.doc from chemistry
Jan
Jan Labanowski
jkl "at@at" ccl.net
JKL "at@at" OHSTPY.BITNET