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...
radless gives only two points in abs. spectra Hi all, just ran radless for the first time. I proceeded as the manual suggests and optimized gs and ex.-state then I id the vibrational analysis for both states and copied (and renamed in case of gs) both control, coord, vibspectrum and vibnormal_norm... Source: TM Forum
Bengaluru: July 02, 2020 at 09:17PM