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Title Quantum Chemistry Package for Vibrational Solvatochromism Theory Calculations
Date 2019-07-18 Attachment
The Solvshift package

Current version is operating under Python2.7 only. In case of any comments, questions or problems with installation do not hesitate to contact me (

The Solvshift project was launched in 2012 to develop an ab initio quantum chemistry tool that enables performing fast and accurate computations of the interaction-induced vibrational property fluctuations of a chosen solute’s vibrational degree of freedom. The main motivation for Solvshift was the discrete model of vibrational solvatochromism [3] developed by Minhaeng Cho, which became a starting point of my PhD thesis carried out at Korea University in Seoul, under Professor Cho's supervision. At present, the code allows for the vibrational frequency shift predictions relative to the gas-phase state, in which an IR active spectator is surrounded by the molecular environment. Discrete solvatochromic models [1-5] and its extended versions [6-9] are 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.
Important places to visit:


[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