Absolute timings for energy and gradient evaluations.
收藏Figshare2015-12-02 更新2026-04-29 收录
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资源简介：
Absolute timings in seconds for energy and gradient evaluation for various proteins using both gas phase PM3 and PM3/PCM. Numbers in parenthesis are analytic electronic field gradient timings used in the analytical PM3/PCM gradient. No gas phase SCF converged without DIIS.
创建时间：
2015-12-02
