期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 8, 期 11, 页码 4153-4165出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct3005062
关键词
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资金
- Gaussian, Inc.
- COST (Action CODECS: COnvergent Distributed Environment for Computational Spectroscopy)
- Italian MIUR [RBFR10Y5VW]
A fully polarizable quantum/classical Hamiltonian including SCF (HF or DFT), fluctuating charge, and polarizable continuum regions is introduced and implemented for electronic energies of ground and excited states, Using, in the latter case, a linear response formulation. After calibration and validation, of the approach, preliminary results are presented for pyrimidine in aqueous solution and for retinal in a rhodopsin mimic. The results are consistent with more tested methodologies and pave the route toward fully consistent yet effective simulations of large systems of technological and/or biological interest in their natural environments.
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