Help menu for run_xDH_using_Gaussian.py
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Filename: run_xDH_using_Gaussian.py
Author : Igor Ying Zhang, Xin Xu
Version : 1.0(20210516)
Usage : run_xDH_using_Gaussian.py [options] file
Try 'run_xDH_using_Gaussian.py --help' for more information
Install : 1) Dependence: python 3.x;
Gaussian xx (xx=03, 09, or 16).
2) Excute '[xDH4Gau]/config'.
3) Edit '[xDH4Gau]/Gxx_Environment (xx=03, 09, or 16)
to setup the proper interface of the Gaussian package(s)
that is(are) installed in your OS.
Purpose : 1) Run XYG3-type doubly hybrid (xDH) calculations using the
Gaussian package.
See the paper for more details about the xDH methods:
Zhang, I. Y.; Xu, X. "Exploring the Limits of the XYG3-Type
Doubly Hybrid Approximations for the Main-Group Chemistry:
The XDH@B3LYP Model."
J. Phys. Chem. Lett. 2021, 12, 2638–2644.
2) Share the same input format as the standard Gaussian jobs,
such that the xDH methods (like XYG3) are invoked as
the standard DFT methods (like B3LYP) in case insensitivity.
Example::
The B3LYP calculation use the standard Gaussian input as:
=========================================================
%nproc=8
p b3lyp/6-311+G(3df,2p) scf=tight
CH4 B3LYP calculation
0 1
c
h 1 hc2
h 1 hc3 2 hch3
h 1 hc4 3 hch4 2 dih4
h 1 hc5 4 hch5 3 dih5
hc2 1.086000
hc3 1.086046
hch3 109.470
hc4 1.170267
hch4 104.203
dih4 127.944
hc5 1.170393
hch5 107.454
dih5 -115.152
=========================================================
To perform the XYG3 calculation, simply replace the keyword
of "b3lyp" by "xyg3". Results are collected in the output
file with the postfix of '.xDH'
=========================================================
%nproc=8
p xyg3/6-311+G(3df,2p) scf=tight
CH4 XYG3 calculation
0 1
c
h 1 hc2
h 1 hc3 2 hch3
h 1 hc4 3 hch4 2 dih4
h 1 hc5 4 hch5 3 dih5
hc2 1.086000
hc3 1.086046
hch3 109.470
hc4 1.170267
hch4 104.203
dih4 127.944
hc5 1.170393
hch5 107.454
dih5 -115.152
=========================================================
==> More tests could be found in the direction of "Tests"