From owner-chemistry@ccl.net Wed Aug 8 13:59:01 2018 From: "Piotr Paneth piotr.paneth:+:p.lodz.pl" To: CCL Subject: CCL:G: frequency calculations in Gaussian Message-Id: <-53423-180808110513-21493-c73jJOZr/4TplK6BT+iflQ*server.ccl.net> X-Original-From: "Piotr Paneth" Date: Wed, 8 Aug 2018 11:05:09 -0400 Sent to CCL by: "Piotr Paneth" [piotr.paneth[*]p.lodz.pl] Hi everybody, I'm seeking your help with Gaussian calculations of analytical frequencies for a structure that I have optimized (opt=tight) at wb97xd/def2tzvpp. Subsequent job with freq=noraman (otherwise everything from the checkpoint file) failed to converge although it is quite close to the convergence limit (actually oscillated last couple of hundreds passes): 1 vectors produced by pass999 Test12= 3.84D-13 1.00D-09 XBig12= 1.00D-14 1.13D-09. 1 vectors produced by pass*** Test12= 3.84D-13 1.00D-09 XBig12= 9.78D-15 1.41D-09. CPHF failed to converge in LinEq2. Error termination via Lnk1e I have rwf and chk files. My question is if there a way to extract frequencies from the current data (by either lifting slightly the criteria or other ways)? If you know options, IOPs, or anything that would allow me to get the frequencies I would appreciate greatly the info. Cheers, Piotr Paneth Piotr.paneth*o*p.lodz.pl From owner-chemistry@ccl.net Wed Aug 8 15:47:00 2018 From: "Close, David M. CLOSED]-[mail.etsu.edu" To: CCL Subject: CCL:G: [EXTERNAL] CCL:G: frequency calculations in Gaussian Message-Id: <-53424-180808154513-20488-cCM/JQtdGQSC6IW02YwPDg(a)server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 8 Aug 2018 19:45:06 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED]*[mail.etsu.edu] Piotr: I am not sure what you are working on, but I would try to cure the oscillation problem first. Just look at the output with something like GaussView to see which atoms are involved in the oscillation and then freeze those coordinates. That should allow you to reach convergence and then you would automatically have the vibrations in the frequency output. Regards, Dave Close -----Original Message----- > From: owner-chemistry+closed==etsu.edu!=!ccl.net [mailto:owner-chemistry+closed==etsu.edu!=!ccl.net] On Behalf Of Piotr Paneth piotr.paneth:+:p.lodz.pl Sent: Wednesday, August 08, 2018 11:05 AM To: Close, David M. Subject: [EXTERNAL] CCL:G: frequency calculations in Gaussian Sent to CCL by: "Piotr Paneth" [piotr.paneth[*]https://linkprotect.cudasvc.com/url?a=https%3a%2f%2fp.lodz.pl&c=E,1,4v52UFs5ZytMrgys9eDDws7Kioz0DEDT4mzkv0Md_BpP36BINJqg5Yjj4-ejEybN-dtkY-Srb4l8KQMrLsmPIqxJ90AAX5CV49zI0WMaeGyyVqj-Uqfw&typo=1] Hi everybody, I'm seeking your help with Gaussian calculations of analytical frequencies for a structure that I have optimized (opt=tight) at wb97xd/def2tzvpp. Subsequent job with freq=noraman (otherwise everything from the checkpoint file) failed to converge although it is quite close to the convergence limit (actually oscillated last couple of hundreds passes): 1 vectors produced by pass999 Test12= 3.84D-13 1.00D-09 XBig12= 1.00D-14 1.13D-09. 1 vectors produced by pass*** Test12= 3.84D-13 1.00D-09 XBig12= 9.78D-15 1.41D-09. CPHF failed to converge in LinEq2. Error termination via Lnk1e I have rwf and chk files. My question is if there a way to extract frequencies from the current data (by either lifting slightly the criteria or other ways)? If you know options, IOPs, or anything that would allow me to get the frequencies I would appreciate greatly the info. 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