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Correlated ab Initio Electronic Structure Calculations for Large Molecules

โœ Scribed by Friesner, Richard A.; Murphy, Robert B.; Beachy, Michael D.; Ringnalda, Murco N.; Pollard, W. Thomas; Dunietz, Barry D.; Cao, Yixiang


Book ID
115509893
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
165 KB
Volume
103
Category
Article
ISSN
1089-5639

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๐Ÿ“œ SIMILAR VOLUMES


Small gaussian basis sets for AB initio
โœ E.L. Mehler; C.H. Paul ๐Ÿ“‚ Article ๐Ÿ“… 1979 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 467 KB

Gausshn basis sets of (Ss, Zp) for carbon, nitrogen, and oxygen, and (7s. Ip) for phosphorous and sulfur hake been ds\eloped for ab initio calculations of biological molecules. Double zeta contracted bases are gRen for all five atoms\_ Minimum bases are given for carbon. nitrogen and oxygen, and a m

Ab-initio electronic structure calculati
โœ A. Szajek ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 397 KB

## Abstract Recently synthesized compounds Pr~3~Co~13~B~2~ and Pr~5~Co~19~B~6~ belong to the R~m+n~Co~5m+3n~B~2n~ family with (m = 2, n = 1) and (m = 2, n = 3), respectively. They are studied because of their possible use as permanent magnets. The electronic structure is investigated by the tight