From owner-chemistry -A_T- ccl.net Fri Nov 9 17:00:01 2018 From: "Robert Molt r.molt.chemical.physics(_)gmail.com" To: CCL Subject: CCL:G: Transition state calculation using CCSD/cc-pVDZ Message-Id: <-53544-181109165937-10535-PHHR55a247ZXBgAIEzyGIA() server.ccl.net> X-Original-From: Robert Molt Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Fri, 9 Nov 2018 16:59:28 -0500 MIME-Version: 1.0 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> > -- Dr. Robert Molt Jr. r.molt.chemical.physics]=[gmail.com