Senior Frontend Engineer The post Senior Frontend Engineer appeared first on Collaborative Drug Discovery Inc. (CDD). by Krishna Dole, CDD Webpage: https://ift.tt/2Aj2Lsz Bengaluru: July 01, 2020 at 02:27AM
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...
Cannot converge S1 CC/cc-pVTZ with S0 MP2/cc-pVTZ geometry Hello everyone! I have geometries of structures I optimized as a ground states (S0) using MP2/cc-pVTZ . Now, I need to recalculate them as S1 using CC2/cc-pVTZ. Nevertheless, it cannot converge them anyhow � 200 iterations seems to be not enough wha... Source: TM Forum Webpage: https://ift.tt/2VAq3BD Bengaluru: July 01, 2020 at 12:17AM |
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