Posted by Jellby on November 27, 2007 at 17:18:09:
In Reply to: Wrong scf gradient with external field? posted by Jellby on November 27, 2007 at 13:18:44:
: I'm using molcas 6.4 with patchlevel 177. Is this a known problem? or should I start looking into a compiler/options problem (this is gfortran on linux)?
It seems a problem with the code, drvn1.f and xfdgrd.f calculate the indices in the Work array assuming charges and dipoles are supplied in the input, but if only charges are given, they are plain wrong. I've filed bug number 1387.