Ab initio calculations of weakly bonded He2 and Be2 molecules by MRCI method with pseudo-natural molecular orbitals

The X1Σ g+ curves of He2 and Be2 have been calculated by extrapolating the BSSE corrected MRCI total energies obtained with large Gaussian basis sets, large reference configuration spaces, and pseudo‐natural molecular orbitals to an infinite basis. The direct calculated He2 nonrelativistic dissociat...

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Veröffentlicht in:	International journal of quantum chemistry 2011-09, Vol.111 (11), p.2560-2567
1. Verfasser:	Mitin, Alexander V.
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio calculations Be2 He2
Online-Zugang:	Volltext
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