From owner-chemistry@ccl.net Mon Jun 23 04:18:01 2014 From: "Frank Neese Frank.Neese{}cec.mpg.de" To: CCL Subject: CCL:G: integral coupling with orca software Message-Id: <-50273-140623041707-32333-gsRNb1K77zIc7Nz+BmhQSA^server.ccl.net> X-Original-From: "Frank Neese" Date: Mon, 23 Jun 2014 04:17:05 -0400 Sent to CCL by: "Frank Neese" [Frank.Neese[-]cec.mpg.de] In ORCA this is simply %output print[p_overlap] 1 end The manual documents all this! Good luck! Sent to CCL by: "Moral MOnica" [monica.moral(_)ua.es] Dear sirs, I know that you can change the IOP key in gaussian to show the integral overlap. But, is it possible to do that with ORCA software? What are the keys? Thanks you. M From owner-chemistry@ccl.net Mon Jun 23 06:18:00 2014 From: "Scott Mckechnie jsm78+*+cam.ac.uk" To: CCL Subject: CCL:G: "MTRSM: Sort allocation failed" in OVGF G09 calcualtion Message-Id: <-50274-140623061040-9359-yDgS9mZjHVKqnOFjb4M0/Q!=!server.ccl.net> X-Original-From: "Scott Mckechnie" Date: Mon, 23 Jun 2014 06:10:38 -0400 Sent to CCL by: "Scott Mckechnie" [jsm78 a cam.ac.uk] Dear all, I attempted to do an OVGF calculation for the H2 molecule and got the following error: " GREENY: Electron Propagator Program MTRSM: Sort allocation failed, IBuc2=19995 LenOut= 0 LenV12= 1073681317 1073721317 Error termination via Lnk1e in /usr/local/Chem-Apps/Gaussian/g09_c01/l908.exe at Mon Jun 23 10:48:51 2014. " The input file setup is as follows: " #p OVGF aug-cc-pVTZ Symmetry=None H2 0 1 H -0.02532 0.00000 0.00000 H 0.71732 0.00000 0.00000 " Has anyone come across this error before? Best wishes, Scott From owner-chemistry@ccl.net Mon Jun 23 15:08:01 2014 From: "Shepard, Christopher chris.shepard*richmond.edu" To: CCL Subject: CCL: Imaginary Frequencies in Orca Message-Id: <-50275-140623144551-17293-bc2gnNhguOl/f2xFqn4yQw##server.ccl.net> X-Original-From: "Shepard, Christopher" Content-Type: multipart/mixed; boundary=001a1135ef8a47566104fc854023 Date: Mon, 23 Jun 2014 14:45:45 -0400 MIME-Version: 1.0 Sent to CCL by: "Shepard, Christopher" [chris.shepard..richmond.edu] --001a1135ef8a47566104fc854023 Content-Type: multipart/alternative; boundary=001a1135ef8a47565804fc854021 --001a1135ef8a47565804fc854021 Content-Type: text/plain; charset=UTF-8 I am trying to optimize different benzene dimer cation structures on multiple model chemistry's, but each time I use the basis set aug-cc-pVTZ I get multiple imaginary frequencies. I've including different keywords such as TightOpt, VeryTightSCF, Grid6, NoFinalGrid and %scf convcheck mode 0 maxiter 2000 end. but I still end up with at least 2 imaginary frequencies. Is there another way to deal with this issue? Thanks in advance for the help, Chris I have attached a copy of my original input file and the relevant output it gave me. --001a1135ef8a47565804fc854021 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
I am trying to optimize different benzene dimer cation str= uctures on multiple model chemistry's, but each time I use the basis se= t aug-cc-pVTZ I get multiple imaginary frequencies. I've including diff= erent keywords such as TightOpt, VeryTightSCF, Grid6, NoFinalGrid and=C2=A0=
%scf convcheck mode 0=C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 maxiter 2= 000
end.=C2=A0
but I still end up with at least 2 imagi= nary frequencies. =C2=A0Is there another way to deal with this issue?=C2=A0=

Thanks in advance for the help, Chris=C2=A0

I have attached a copy of my original input file and th= e relevant output it gave me.=C2=A0
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