From owner-chemistry@ccl.net Sat Nov 10 03:30:00 2018 From: "=?UTF-8?B?U3rFkXJpIE1pbMOhbg==?= milan.szori(_)gmail.com" To: CCL Subject: CCL:G: Transition state calculation using CCSD/cc-pVDZ Message-Id: <-53545-181110032739-21809-2Gmai4i6NjyyquW3/0aDZg[a]server.ccl.net> X-Original-From: =?UTF-8?B?U3rFkXJpIE1pbMOhbg==?= Content-Language: hu Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Sat, 10 Nov 2018 09:27:19 +0100 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?B?U3rFkXJpIE1pbMOhbg==?= [milan.szori|gmail.com] Hi all, It is true that no analytic Hessian for CCSD implemented in Gaussian. Since you need Hessian for the first optimization step only, actually there is a workaround... CCSD/cc-pVDZ Opt(TS,NoEigenTest,CalcHFFC) In this case, you use HF Hessian instead of CCSD, which might be not too bad proxy. Good luck, Milán 2018. 11. 09. 22:59 keltezéssel, Robert Molt r.molt.chemical.physics(_)gmail.com írta: > > Sent to CCL by: Robert Molt [r.molt.chemical.physics.:.gmail.com] > Gaussian does not have analytic Hessians for CCSD. You would have to > use a software like ACES or CFOUR if you want analytic Hessians. If > you can live with finite difference Hessians, other options exist like > GAMESS. > > > On 11/9/18 8:50 AM, Sujan Sarkar sujankumar123(-)gmail.com wrote: >> Sent to CCL by: "Sujan  Sarkar" [sujankumar123^gmail.com] >> I was trying to perform transition state calculation using CCSD/cc-pVDZ >> method with the following route section. >> # opt=(calcall,ts) uccsd/cc-pvdz >> >> But calculations stops with the following error in the output file. >> Error: "No analytic 2nd derivatives for this method." >> >> Sujan Sarkar >> sujankumar123]^[gmail.com >> Hiroshima, Japan> >> > -- Milán Szőri, PhD Institute of Chemistry Faculty of Materials Science and Engineering University of Miskolc H-3515 Miskolc-Egyetemváros, A/2., Hungary Phone: +36 46 565-111 ext 1337 Mobile: +36 70 33-57-820 Email: milan.szori!A!uni-miskolc.hu Fax: +36 46 565-115