The code reads Cartesian representation of the molecule. It then makes heuristic analysis of molecular bonding to extract resonantly stabilized electronic configurations, internal rotation structure, beta-scission bonds, rotational symmetry number, and z-matrix representation of the molecule.
The following will install both the x2z executable and the pyx2z Python
module.
git clone https://github.com/PACChem/x2z
cd x2z
cmake .
sudo make install
This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under DOE Contract Number DE-AC02-06CH11357 as well as the Exascale Computing Project (ECP), Project Number: 17-SC-20-SC. The ECP is a collaborative effort of two DOE organizations, the Office of Science and the National Nuclear Security Administration, responsible for the planning and preparation of a capable exascale ecosystem including software, applications, hardware, advanced system engineering, and early test bed platforms to support the nation's exascale computing imperative.
Copyright (c) 2018 Yuri Georgievski (ygeorgi@anl.gov), Stephen J. Klippenstein (sjk@anl.gov), and Argonne National Laboratory.
Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.