CCL:G: Transition state calculation using CCSD/cc-pVDZ



 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