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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21464
|2 doi
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|a pubmed24n0648.xml
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|a (NLM)20087898
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Lei, Yibo
|e verfasserin
|4 aut
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| 245 |
1 |
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|a New implementations of MRCI in semiempirical frameworks
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|c 2010
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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| 500 |
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|a Date Completed 19.07.2010
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|a Date Revised 14.04.2010
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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| 520 |
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|a Copyright 2010 Wiley Periodicals, Inc.
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|a Multireference configuration interaction with single and double excitations (MRCISD) as well as its analytic CI gradients has been implemented in the semiempirical framework. The hole-particle symmetry and a mixed driven model for computing coupling coefficients have been used in the new code that allows us to perform MRCI and gradient calculations with higher efficiency and less storage requirements
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|a Journal Article
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| 700 |
1 |
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|a Suo, Bingbing
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Dou, Yusheng
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Wang, Yubin
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Wen, Zhenyi
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 8 vom: 01. Juni, Seite 1752-8
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:31
|g year:2010
|g number:8
|g day:01
|g month:06
|g pages:1752-8
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|u http://dx.doi.org/10.1002/jcc.21464
|3 Volltext
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|d 31
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|h 1752-8
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