From ludek-: at :-ics.muni.cz Wed Apr 9 12:35:05 1997 Subject: G94 basis set problem Dear CCL, 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 POWER Challenge): **** 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 Masaryk University Botanicka 68a 602 00 Brno Fax: ++420-5-41212747 Czech Republic Phone: ++420-5-41512213 e-mail: ludek-!at!-ics.muni.cz ++420-5-740267 Dear Ludek, In the route line (#P), include IOP(8/11=1) This will give a warning about large eigenvalues but not crash the run. Best wishes, John Dr. John Waite, e-mail: chem8[ AT ]york.ac.uk or The National Hellenic Research Foundation, rosen #at# cyclades.nrcps.ariadne-t.gr 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 Greece or NCRS "Democritos", phone: ++30-1-6513112-5 X219 c/o Dr. G.Kordas, e-mail john ":at:" john.nrcps.ariadne-t.gr Material Science Institute, Aghia Paraskevi, Attikis, Athens 153-10, Greece