Introducing LibXC into GAMESS (US)

Igor S. Gerasimov,Federico Zahariev,Sarom S. Leang, Anton Tesliuk,Mark S. Gordon,Michael G. Medvedev

Mendeleev Communications（2021）

引用 1|浏览4

暂无评分

摘要

The interface between LibXC and GAMESS (US), which enables the latter to perform calculations with >200 popular density functional approximations, including recently proposed r2SCAN, M06-SX and CAM-QTP00, is presented. The LibXC-GAMESS interface allows users to specify custom functionals as linear combinations of the present ones, exact exchange (producing hybrids) and MP2-correlation (producing double-hybrids).

查看译文

关键词

density functional theory,exchange–correlation functionals,quantum chemistry,GAMESS,LibXC,DFT

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要