乐胖代购免代理版

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The MOPAC2016 software package has long been at the forefront of semiempirical quantum chemical methods (SEQMs) for small molecules, proteins, and solids and until this release has included only NDDO\u2010type SEQMs. The new code enables the calculation of excited states using the INDO\/S Hamiltonian combined with a configuration interaction (CI) approach using single excitations (CIS), single and double excitations (CISD), or multiple reference determinants (MRCI) where reference determinants are generated using a complete active space (CAS) approach. The capacity to perform excited\u2010state calculations beyond the CIS level makes INDO\/CI one of the few low\u2010cost computational methods capable of accurately modeling states with substantial double\u2010excitation character. Solvent corrections to the ground\u2010state and excited\u2010state energies can be computed using the COSMO implicit solvent model, incorporating state\u2010specific corrections to the excited states based on the solvent refractive index. This code produces physically reasonable electronic structures, absorption spectra, and solvatochromic shifts at low computational costs for systems up to hundreds of atoms, and for both organic molecules and metal clusters.<\/jats:p>","DOI":"10.1002\/jcc.26455","type":"journal-article","created":{"date-parts":[[2020,11,24]],"date-time":"2020-11-24T05:18:24Z","timestamp":1606195104000},"page":"365-378","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":26,"title":["A new release of MOPAC<\/scp> incorporating the INDO<\/scp>\/S semiempirical model with CI<\/scp> excited states"],"prefix":"10.1002","volume":"42","author":[{"ORCID":"http:\/\/orcid.org\/0000-0002-7343-1253","authenticated-orcid":false,"given":"Rebecca L. 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