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https://github.com/cmurilochem/chipr_pes_fit_4.0

A general software to fit global potential energy surfaces using electronic structure data and the CHIPR method

https://github.com/cmurilochem/chipr_pes_fit_4.0

Science Score: 13.0%

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A general software to fit global potential energy surfaces using electronic structure data and the CHIPR method

Basic Info
  • Host: GitHub
  • Owner: Cmurilochem
  • License: gpl-3.0
  • Language: Fortran
  • Default Branch: main
  • Homepage:
  • Size: 12.6 MB
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Created over 3 years ago · Last pushed over 3 years ago
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Readme License

README.md

CHIPR-4.0

CHIPR-4.0 is a general software to fit global potential energy surfaces of diatomic, triatomic and tetratomic molecules using ab initio data points as calibrating set and the Combined-Hyperbolic-Inverse-Power-Representation (CHIPR) method.

For diatomic molecules, the code also allows users obtain experimentally-derived potential energy curves by performing a direct-fit to available spectroscopic data.

The program performs an automatic global minimum search on the final fitted PES, harmonic vibrational analysis on the global minimum, in addition to provide ready-to-use subroutines containing the fitted n-body terms. These are output as CHIPRDIATFUNC.f90, CHIPRTRIATFUNC.f90 and CHIPRTETRAFUNC.f90 for two-body, three-body and four-body terms, respectively.

The source code can be found in "CHIPR-4.0SOURCECODE". Test runs for C2, N2, SiC, C3, SiC2, C3H, and C2H2 are provided as separate directories.

see https://data.mendeley.com/datasets/8wdv87gt5x/2 to access the original open source version of the code and publication.

Authors: Carlos M. R. Rocha* (carlosmurilorocha@gmail.com) and Antonio J. C. Varandas (varandas@uc.pt)

When using this program, check the following references:

(1). For the CHIPR method:

A. J. C. Varandas, J. Chem. Phys. 138, 054120 (2013); https://doi.org/10.1063/1.4788912

A. J. C. Varandas, J. Chem. Phys. 138, 134117 (2013); https://doi.org/10.1063/1.4795826

C. M. R. Rocha and A. J. C. Varandas, J. Phys. Chem. A 123, 38 (2019); https://doi.org/10.1021/acs.jpca.9b03194

C. M. R. Rocha and A. J. C. Varandas, Phys. Chem. Chem. Phys. 21, 24406 (2019); https://doi.org/10.1039/c9cp04890a

C. M. R. Rocha, H. Linnartz and A. J. C. Varandas, J. Chem. Phys. 157, 104301 (2022); https://doi.org/10.1063/5.0096364

(2). For the code:

C. M. R. Rocha and A. J. C. Varandas, Comput. Phys. Commun. 258, 107556 (2021); https://doi.org/10.1016/j.cpc.2020.107556

Owner

  • Name: Carlos Murilo Romero Rocha
  • Login: Cmurilochem
  • Kind: user

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