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Browsing Articles publicats (D-Q) by Subject "Algorithms"
Now showing items 1-4 of 4
A new efficient approach to the direct restricted active space self-consistent field method
2003
Article
Klene, Michael
Robb, Michael A.
Blancafort San José, Lluís
Frisch, Michael J.
The curvature of the conical intersection seam: an approximate second-order analysis
2004
Article
Paterson, Martin J.
Bearpark, Michael J.
Robb, Michael A.
Blancafort San José, Lluís
Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene
2005
Article
Luis Luis, Josep Maria
Torrent Sucarrat, Miquel
Solà i Puig, Miquel
Bishop, David M.
et al.
New algorithms for optimizing and linking conical intersection points
2008-02-01
Article
Sicilia, Fabrizio
Blancafort San José, Lluís
Bearpark, Michael J.
Robb, Michael A.
Now showing items 1-4 of 4
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