Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Abstract#R##N##R##N#A mixed molecular orbital and valence bond (MOVB) method is described in combined ab initio QM/MM simulations of the SN2 reaction of Cl− + CH3Cl ClCH3 + Cl− in water. The method is based on the construction of individual charge-localized, diabatic states using a block-localized wave function approach, follod by configuration interaction calculations to obtain the adiabatic potential energy surface. To examine the performance of the MOVB method, modern ab initio VB calculations re performed. The MOVB gas phase results are found to be in reasonable agreement in the overall potential energy surface in comparison with Hartree–Fock, MP2, and ab initio VB calculations. The only exception is that the activation energy is predicted to be about 4 kcal/mol higher in MOVB than in other methods. This is attributed to the configuration interaction procedure, which does not further optimize orbital coefficients in MOVB calculations, and it emphasizes the importance of orbital optimization in these calculations. The adiabatic ground-state potential surface can also be approximate by other quantum chemical models in Monte Carlo QM/MM simulations. At the HF/6-31G(d) level, the calculated activation free energy of 26 kcal/mol in water is in good agreement with experiment and with previous computational results. Importantly, the MOVB method allows for the solvent reaction coordinate to be used to define the reaction path in ab initio QM/MM simulations. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1458–1469, 2000
['Yirong Mo', 'Jiali Gao']
I am writing a research paper on a idea Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water
[{"from": "human", "value": "I am writing a research paper on a idea Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water"}, {"from": "gpt", "value": "Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Abstract#R##N##R##N#A mixed molecular orbital and valence bond (MOVB) method is described in combined ab initio QM/MM simulations of the SN2 reaction of Cl\u2212 + CH3Cl ClCH3 + Cl\u2212 in water. The method is based on the construction of individual charge-localized, diabatic states using a block-localized wave function approach, follod by configuration interaction calculations to obtain the adiabatic potential energy surface. To examine the performance of the MOVB method, modern ab initio VB calculations re performed. The MOVB gas phase results are found to be in reasonable agreement in the overall potential energy surface in comparison with Hartree\u2013Fock, MP2, and ab initio VB calculations. The only exception is that the activation energy is predicted to be about 4 kcal/mol higher in MOVB than in other methods. This is attributed to the configuration interaction procedure, which does not further optimize orbital coefficients in MOVB calculations, and it emphasizes the importance of orbital optimization in these calculations. The adiabatic ground-state potential surface can also be approximate by other quantum chemical models in Monte Carlo QM/MM simulations. At the HF/6-31G(d) level, the calculated activation free energy of 26 kcal/mol in water is in good agreement with experiment and with previous computational results. Importantly, the MOVB method allows for the solvent reaction coordinate to be used to define the reaction path in ab initio QM/MM simulations. \u00a9 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1458\u20131469, 2000"}]