Posted by Jellby on June 16, 2006 at 15:02:51:
In Reply to: Re: Some questions about molcas's usage posted by Valera Veryazov on June 16, 2006 at 12:19:47:
: Please, make a bug report, or send me the input file by mail.
Thanks I'll send you some test file.
On another note, one of the reasons to compute the electric potential and field on a list of points is calculating the interaction energy between the molecule and the external charges and dipoles. As far as I can see, this interaction energy is not included in the output, only the nuclear contribution is; would it be possible to add this information to the ouput when an external set of charges/dipoles is included?