CCL:G: Computational chemistry problem
- From: "Ahmed S Abo Dena"
- Subject: CCL:G: Computational chemistry problem
- Date: Mon, 22 Aug 2016 01:06:11 -0400
Sent to CCL by: "Ahmed S Abo Dena" [ahmed_said5899]=[yahoo.com]
I am working with a c.T. complex on Gaussian 09 now. The resulting TDDFT
transitions do not match the experimental ones. The question is: should I use
the same basis set and functional for both optimization and TDDFT calculations?
When I changed the functional the results were very similar to the experimental