From owner-chemistry;at;ccl.net Fri Sep 5 11:46:00 2014 From: "Jens Spanget-Larsen spanget_._ruc.dk" To: CCL Subject: CCL:G: G09 Keyword: Freq Message-Id: <-50478-140905114412-11443-3Nj2zZwvCfCCfgRczsR8PQ a server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 5 Sep 2014 15:40:35 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget===ruc.dk] Dear Andy: Application of Freq=(anharmonic,readanharm) may be quite tricky. I suggest you contact Fernando R. Clemente of Gaussian Technical Support (help.at.gaussian.com), he was very helpful when we had problems with this keyword/option in a recent investigation (Spanget-Larsen et al., Chemical Physics 389, 107-115 (2011)). Yours, Jens >--<   ------------------------------------------------------   JENS SPANGET-LARSEN         Office:      +45 4674 2710   Dept. of Science (NSM)      Fax:         +45 4674 3011   Roskilde University         Mobile:      +45 2320 6246   P.O.Box 260                 E-Mail:     spanget{:}ruc.dk   DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget   ------------------------------------------------------ -----Original Message----- > From: owner-chemistry+spanget==ruc.dk{:}ccl.net [mailto:owner-chemistry+spanget==ruc.dk{:}ccl.net] On Behalf Of Andy Wong andy.wong%a%monash.edu Sent: 5. september 2014 15:10 To: Jens Spanget-Larsen Subject: CCL:G: G09 Keyword: Freq Sent to CCL by: "Andy Wong" [andy.wong[-]monash.edu] I am trying to use the Freq=(anharmonic,readanharm) keyword with the command PT2Model=GVPT2 in Gaussian 09. However the log file says that this is not a recognised command. Any help is appreciated. Regards Andy Wong andy.wong\a/monash.eduhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt