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A new release of MOPAC incorporating the INDO /S semiempirical model with CI excited states
Author(s) -
Gieseking Rebecca L. M.
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26455
Subject(s) - excited state , hamiltonian (control theory) , chemistry , excitation , complete active space , solvatochromism , configuration interaction , solvent effects , computational chemistry , density functional theory , atomic physics , molecule , molecular physics , quantum mechanics , solvent , physics , mathematics , mathematical optimization , organic chemistry , basis set
The semiempirical INDO/S Hamiltonian is incorporated into a new release of MOPAC2016. 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‐type 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‐state calculations beyond the CIS level makes INDO/CI one of the few low‐cost computational methods capable of accurately modeling states with substantial double‐excitation character. Solvent corrections to the ground‐state and excited‐state energies can be computed using the COSMO implicit solvent model, incorporating state‐specific 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.