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: **

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!


[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

[11] R. J. Xu, B. Błasiak, M. Cho, J. P. Layfield, C. H. Londergan, J. Chem. Phys. Lett. 2018 9, 2560-2567