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231223s2006 xx ||||| 00| ||eng c |
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|a pubmed24n0534.xml
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|a (DE-627)NLM160164664
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|a (NLM)16419017
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Ishimura, Kazuya
|e verfasserin
|4 aut
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|a A new parallel algorithm of MP2 energy calculations
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|c 2006
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 02.05.2006
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|a Date Revised 24.11.2016
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|a published: Print
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|a Citation Status MEDLINE
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|a A new parallel algorithm has been developed for second-order Møller-Plesset perturbation theory (MP2) energy calculations. Its main projected applications are for large molecules, for instance, for the calculation of dispersion interaction. Tests on a moderate number of processors (2-16) show that the program has high CPU and parallel efficiency. Timings are presented for two relatively large molecules, taxol (C(47)H(51)NO(14)) and luciferin (C(11)H(8)N(2)O(3)S(2)), the former with the 6-31G* and 6-311G** basis sets (1,032 and 1,484 basis functions, 164 correlated orbitals), and the latter with the aug-cc-pVDZ and aug-cc-pVTZ basis sets (530 and 1,198 basis functions, 46 correlated orbitals). An MP2 energy calculation on C(130)H(10) (1,970 basis functions, 265 correlated orbitals) completed in less than 2 h on 128 processors
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Research Support, U.S. Gov't, Non-P.H.S.
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| 650 |
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|a Firefly Luciferin
|2 NLM
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| 650 |
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|a 5TBB02N29K
|2 NLM
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|a Paclitaxel
|2 NLM
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| 650 |
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|a P88XT4IS4D
|2 NLM
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|a Pulay, Peter
|e verfasserin
|4 aut
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|a Nagase, Shigeru
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 27(2006), 4 vom: 20. März, Seite 407-13
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:27
|g year:2006
|g number:4
|g day:20
|g month:03
|g pages:407-13
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|a GBV_USEFLAG_A
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|a SYSFLAG_A
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|a GBV_ILN_350
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|a AR
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|d 27
|j 2006
|e 4
|b 20
|c 03
|h 407-13
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