Solvshift - Solvatochromic Shift Quantum Chemistry Program
Bartosz Błasiak, 2012-present: under constant development.
Description
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 [5]. 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.
Good Luck!
References
[1] A. D. Buckingham, Trans. Faraday Soc. 1960, 56, 753-760
[2] M. Cho, J. Chem. Phys. 2003, 118, 3480-3490
[3] M. Cho, J. Chem. Phys. 2009, 130, 094505
[4] H. Lee, J.-H. Choi and M. Cho, J. Chem. Phys. 2012 137, 114307
[5] B. Błasiak, H. Lee and M. Cho, J. Chem. Phys. 2013 139, 044111
[6] B. Błasiak and M. Cho, J. Chem. Phys. 2014 140, 164107
[7] B. Błasiak and M. Cho, J. Chem. Phys. 2015 143, 164111
[8] B. Błasiak, A. W. Ritchie, L. J. Webb and M. Cho, Phys. Chem. Chem. Phys. 2016 18, 18094-18111
[9] M. Maj, C. Ahn, B. Błasiak, K. Kwak, H. Han and M. Cho, J. Phys. Chem. B 2016 120, 10167-10180
[10] B. Błasiak, C. H. Londergan, L. J. Webb and M. Cho, Acc. Chem. Res. 2017 50, 968-976