Bachorz Rafał A.
Komasa Jacek
exponentially correlated Gaussians (ECG), Gaussian geminals, variational optimization, 24H + ion
The method of exponentially correlated Gaussian (ECG) wave functions is extended to the case of multicenter molecular systems with nuclei arranged in a 3-dimensional space. A particular case of a four-center two-electron system, H 2+ 4 , is studied by means of the variational approach. The energies reported in this work are the most accurate available to date.
Poznań
OWN
2005.03.23
artykuł
application/pdf
eng
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