TURBOMOLE is a powerful Quantum Chemistry (QC) program package and one of the fastest and most stable codes available for standard quantum chemical applications (HF, DFT, MP2). Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and fu...
Re: Cannot converge S1 CC/cc-pVTZ with S0 MP2/cc-pVTZ geometry Hello Uwe, I found out what was wrong. I prepared input using TMolex and coord file from the S0 geometry. I did it two times: 1) importing coordinates directly from coordinates file into new input 2) generating .xyz from coordinates file and then impo... Source: TM Forum
Bengaluru: July 02, 2020 at 12:17AM