G94 basis set problem
I got the following problem when using Gaussian 94 (rev. D.4). Doing some
calculations with an in house defined basis set (for Hg) I got the
following message (after one and half hour of CPU on our R10000 based
**** Fatal Problem: The largest alpha MO coeffient is 0.11335235D+04
Error termination via Lnk1e in /packages/run/g94_D4/g94/l801.exe.
The calculation was single point SCF MP2=Full. As the guess is that there
is some problem with the check on linear dependency of the defined basis,
I would like to ask you for any option/parametr how to reduce the internal
cutoff values for this case.
Any help will be really appreciated.
Thank you very much in advance.
Ludek Matyska, PhD
Institute of Computer Science
602 00 Brno Fax: ++420-5-41212747
Czech Republic Phone: ++420-5-41512213
e-mail: ludek |-at-| ics.muni.cz ++420-5-740267
In the route line (#P), include IOP(8/11=1)
This will give a warning about large eigenvalues but not crash
Dr. John Waite, e-mail: chem8 |-at-| york.ac.uk
The National Hellenic Research Foundation, rosen |-at-|
Organic and Pharaceutical Institute, phone: ++30-1-7238958 (direct)
Vas. Konstantinou 48, phone: ++30-1-7247913(secrtry. Mary)
Athens 116-35, fax: ++30-1-7247913
NCRS "Democritos", phone: ++30-1-6513112-5
c/o Dr. G.Kordas, e-mail john |-at-|
Material Science Institute,