Instanton计算程序的接口--- python 程序 The interface program for instanton calculation
发布时间：2022-02-09
我们用python编写了instanton计算程序的接口，可以用于核量子效应的计算，目前可以与Gaussian，ORCA，NWCHEM，QCHEM，Jaguar等计算化学程序联用，具体应用可参看： S.-J. Li, W. Fang, J. O. Richardson, D.-C. Fang*, Tunnelling assisted hydrogen elimination mechanisms of FeCl3/TEMPO, Chem. Comm., 58, 565(2022).
www.doi.org/10.1039/D1CC06035J
We have written python interface programs for the instanton calculation, which could use with Gaussian, ORCA, nwchem, qchem and jaguar quantum programs. The application could consult:
S.-J. Li, W. Fang, J. O. Richardson, D.-C. Fang*, Tunnelling assisted hydrogen elimination mechanisms of FeCl3/TEMPO, Chem. Comm., 58, 565(2022). DOI: 10.1039/D1CC06035J.