yambo: An ab initio tool for excited state calculations

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منابع مشابه

yambo: An ab initio tool for excited state calculations

Article history: Received 17 October 2008 Received in revised form 3 February 2009 Accepted 10 February 2009 Available online 14 February 2009 PACS: 71.35.-y 71.15.-m 71.45.Gm 71.15.Qe

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an ab initio and chemical shielding tensors calculations for nucleotide 5’-monophosphates in the gas phase

structural and magnetic properties of purine and pyrimidine nucleotides (cmp, ump, dtmp, amp, gmp, imp) were studied at different levels of ab initio molecular orbital theory. these calculations were performed at the hartree-fock level and density functional b3lyp methods. geometries were fully optimized by following cs symmetry restrictions. the standard 6-31g** basis set which includes polari...

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ژورنال

عنوان ژورنال: Computer Physics Communications

سال: 2009

ISSN: 0010-4655

DOI: 10.1016/j.cpc.2009.02.003