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A Python package for solving chemical problems with computational modeling.
A Python library and a command-line tool that creates input files for computational chemistry packages.
Run sets of computational chemistry calculations in batch.
Convert Digital Object Identifier (DOI) to BibTeX using crosscite.org.
Physico-chemical models for the homebrewer, written in Python.
181 contributions in the last year
Hi, it's me again :)
Both of the following inputs run fine in ORCA:
% cat h2.inp ! Opt *xyz 0 1
H 0.0 0.0 0.0
H 1.0 0.0 0.0
%pal nprocs 1
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