Accurate Absorption Energy Calculations in Solution Using the Reference Interaction Site Model Self-Consistent Field Including the Constrained Spatial Electron Density Distribution
The solvation effect is an important factor determining the properties of molecules in solution. The reference interaction site model (RISM) is a powerful method to treat the solvation effect with pair-correlation functions, such as a radial distribution function. This study developed a hybrid metho...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-10-01
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| Series: | J |
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| Online Access: | https://www.mdpi.com/2571-8800/4/4/46 |