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 from what I can see from your output, the shortest distance between two atoms is an O-H bond of 182 pm. To me this looks like a mismatch of units and the coordinates are probably in Angstroem and not in atomic units? Uwe Source: TM Forum
Bengaluru: July 01, 2020 at 04:17PM