Solvshift - Solvatochromic Shift Quantum Chemistry Program
Bartosz Błasiak, 2012-present: under constant development.
The Solvshift (SLV) project is designed to develop a tool that enables performing fast and accurate computations of the interaction-induced vibrational property fluctuations of a chosen solute’s vibrational degree of freedom. At present, the available code allows for the vibrational frequency shift predictions relative to the gas-phase state, in which IR active spectator is isolated from other substances. Discrete solvatochromic models [1-5] and its extended versions [6-9] are currently developed. In particular, Solvshift implements: **
- Weak-Coupling Vibrational Solvatochromism Model for Spatially-Localized Oscillators [1-4]
- Solvatochromic Effective Fragment Potential Method (SolEFP)[6-8]
- SolEFP coupled with molecular dynamics hybrid method [7,8,10,11]
- EFP2/SolEFP Biomolecular Fragmentation Scheme [8,11]
- Solvatochromic Shifts from Supermolecular Energy Decomposition Scheme (SolEDS) [6-9]
- Discrete electrostatic, multipole-based solvatochromic models. Available are SolCAMM [5,8,9] models, their arbitrary contractions and SolMMM [5,8,9] models.
- Kirkwood-Onsager continuum solvatochromic model . This model is highly qualitative and is of predominantly didactic importance.
Table 1. Range of applications of various models implemented in Solvshift.
|Method||Intermolecular Interaction||Accuracy||Level of Theory||Target Systems||Purpose|
|SolEDS||Supermolecular approach||High (quantitative)||HF and MP2||Small clusters||Validation of simplified models|
|SolEFP||Perturbation theory||Low (qualitative)||HF||Bulk solutions, proteins||Simulations of vibrational spectra|
|SolCAMM||Multipole expansion||Low (qualitative)||HF, MP2, CC, DFT||Model systems, bulk, proteins||Simulations of vibrational spectra|
|SolMMM||Multipole expansion||Good only for molecular properties||HF, MP2, CC, DFT||Single molecule||Electrostatic solvatochromic properties (e.g. Stark tuning rates)|
|Continuum||Onsager model||Very poor||HF, MP2, CC, DFT||Isotropic bulk systems||Learning, rough trends with increasing polarity of a solvent|
The tutorial is under preparation. Refer to the installation routines for guide on dependencies, building and installing Solvshift.
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