PSI3: An open‐source Ab Initio electronic structure package
作者： T. Daniel Crawford , C. David Sherrill , Edward F. Valeev , Justin T. Fermann , Rollin A. King
DOI: 10.1002/JCC.20573
关键词: Ab initio quantum chemistry methods 、 Computational science 、 Theoretical computer science 、 Computer science 、 Perturbation theory 、 Basis function 、 Electronic structure 、 Multireference configuration interaction 、 Gaussian 、 Coupled cluster 、 Ab initio
摘要: … The development of PSI3 has greatly benefitted from the … Although PSI3 contains little of the previous code, many of … and programming infrastructure of PSI3. The package offers …
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