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Releases: Cmurilochem/CHIPR_PES_FIT_4.0

v2.0.1

22 Dec 15:55
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Bug fixes in the "DIRECT_FIT.f90" subroutine.

v2.0.0

22 Dec 15:51
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v2.0.0 Pre-release
Pre-release

First release of CHIPR-4.0. This version is a major extension of the previous CHIPR-3.0 code which, besides diatomics and triatomics, also includes the possibility of fitting global PESs of A4-, AB3-, A2B2-, ABC2- and ABCD-type tetratomic molecules. Additionally, a new feature is that it allows the user to fine-tune ab initio diatomic curves using available spectroscopic data.

see https://data.mendeley.com/datasets/8wdv87gt5x/2 to access the original open source version of CHIPR-4.0 and publication.

v1.0.0

22 Dec 15:45
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v1.0.0 Pre-release
Pre-release

First release of the code dealing with only diatomic and triatomic molecules.

see also http://dx.doi.org/10.17632/8wdv87gt5x.1 to access the original open source version of CHIPR-3.0 and publication.