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Releases: fabothch/TMprep

TMprep release in version v0.1.5

28 Oct 15:12
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  • improved the basis and auxbasis generation (tested with the def2 basis sets)
  • removed f-strings
  • added redirection of energy and gradient to corresponding files
  • added a new settings class

TMprep release in version v0.1.4

27 May 11:42
e561b33
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File .SYM containing schoenflies notation can now be read.

TMprep release in version v0.1.3

07 Apr 16:34
5a6bfa1
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adding HF option (#4)

option to prepare control file for a Hartree Fock calculation. 
Usage:

`tmprep -hf ` or `tmprep -wfunc hf`

TMprep release in version v0.1.2

15 Mar 13:25
ac5b883
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Merge pull request #3 from fabothch/devel

added dcosmors option