From owner-chemistry@ccl.net Mon Feb 9 10:06:00 2009 From: "Pavle Mocilac pavle.mocilac2(!)mail.dcu.ie" To: CCL Subject: CCL:G: Error in energy computation procedure Message-Id: <-38581-090208105924-13682-aoybm8YKoraG/1IlD8zxMA=-=server.ccl.net> X-Original-From: "Pavle Mocilac" Date: Sun, 8 Feb 2009 10:59:20 -0500 Sent to CCL by: "Pavle Mocilac" [pavle.mocilac2 : mail.dcu.ie] Hi I am new to this list and new to Gaussian 03 software as well so probably my problem will be trivial to you. There are two things I am concerned: 1. Energy calculations of small molecules in crystal form: I got CIF file from crystallographic survey and now I want to calculate total energy of a molecule in crystal, together with all intramolecular and intermolecular bonds and contacts that make the crystal cell unit stable. The method I was advised is to upload original CIF file with whole crystal cell unit and periodic interactions and to make a job file (B3LYP/6-311++G, %mem=80MW, k-Space Integration Method = default), and to start the calculation. The obtained total energy should be divided with 4 since there are 4 molecules in cell unit and that value would represent energy of the molecule in crystal form. Is this a right way to do that? Is there something to be set using Crystal Editor? 2. Immediate Error! I managed to make such a job file, started the calculation but the G03 crushed shortly with an error: dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 66048 FType=2 FMxFil=10000 Number 0 Base 20480 End 66048 End1 66048 Wr Pntr 20480 Rd Pntr 20480 Length 45568 Error termination in NtrErr: NtrErr Called from FileIO. Whats going on there? Is there anything to be adjusted during the job preparations? Is there any one having experience with calculations of crystals? Thanks in advance! Pavle Mocilac PhD Student Dublin City Univerity