Generalized elimination of the global translation from explicitly correlated Gaussian functions
نویسندگان
چکیده
منابع مشابه
Excited states of beryllium atom from explicitly correlated wave functions
A study of the first excited states of beryllium atom starting from explicitly correlated wave functions is carried out. Several properties are obtained and discussed focusing on the analysis of the Hund’s rules in terms of the single-particle and electron pair intracule and extracule densities. A systematic study of the differences on the electronic distributions of the singlet and triplet sta...
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In 1985 Kutzelnigg showed that a large percentage of the electron correlation energy for helium can be recovered using a single explicitly correlated basis function, chosen to fit the cusp at the correlation hole. In particular the simple wave functionW 1⁄4 ð1þ 2 r12ÞU returned more than 80% of the correlation energy. In this paper we return to Kutzelnigg’s simple ansatz and remove the conventi...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2018
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5009465