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: COSMO-RI-ADC(2) optimisations. What exactly do you mean with 'optimisation'? The calculation of excitation energies or geometry optimizations? The first one is implemented in the flavor (PTED) published some years back by Lunkenheimer & Köhn. The gradients published by Khani et al. ... Source: TM Forum
Bengaluru: July 02, 2020 at 12:17AM