CCL:G: Transition state calculation using CCSD/cc-pVDZ
- From: Robert Molt <r.molt.chemical.physics]=[gmail.com>
- Subject: CCL:G: Transition state calculation using
- Date: Fri, 9 Nov 2018 16:59:28 -0500
Sent to CCL by: Robert Molt [r.molt.chemical.physics.:.gmail.com]
Gaussian does not have analytic Hessians for CCSD. You would have to
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."
Dr. Robert Molt Jr.