首页 | 本学科首页   官方微博 | 高级检索  
     


A systematic preparation of new contracted Gaussian-type orbital sets. V. From Na through Ca
Authors:Yoshiko Sakai  Hiroshi Tatewaki  Sigeru Huzinaga
Abstract:Minimal compact contracted Gaussian basis sets are constructed for the atoms from Na to Ca. They give satisfactory valence shell orbital energies, although they are minimal-type basis sets. Split-type basis sets are also derived from the minimal Gaussian basis sets in order to enhance the flexibility of the basis sets for molecular calculations.
Keywords:
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号