NICSgen v1.2

Input file generator for NICS calculation.

NICSgen homepage https://www.wangzhe95.net/program-nicsgen

First release: 2021-04-25

Last update: 2021-04-28

Author: Zhe Wang

ORCiD: 0000-0002-9996-586X

Update history

v1.2 (2021-04-28)

1. Bug in v1.1 "when altitued n value in NICS(n) is 0, 3 Bq atoms were added at same position" has been fixed.

v1.1 (2021-04-27) Main features

1. Add Bq atoms in the center of specified atoms.
2. NICS(n) calculation is supported.

v0.2 (2021-04-26)

1. First beta release.

How to run

For more information, please check the user manual.

For all platform

Python source code is provided, if your computer already installed Python IDE, you can run NICSgen with:

python3 NICSgen_vxx_source.py

Executable files for macOS/Linux/Windows are in execufiles.zip.

NOTICE: Python 3.7 or newer is recommended, NICSgen may not work normally under Python 2.

For macOS

Executable file NICSgen_vxx_mac has been tested on macOS Catalina 10.15.7 (Intel Mac) and Big Sur 11.2.3 (Intel/M1 Mac).

For Linux

Before running for the first time, you may need to add permission by: chmod +x ./path_to_NICSgen/NICSgen_vxx_linux

Add following command to environmental variables (for bash): alias nicsgen=./path_to_NICSgen/NICSgen_vxx_linux and you can run NICSgen by nicsgen.

For Microsoft Windows

Executable file NICSgen_vxx_win.exe has been tested. Double click to run it.

How to use

NOTICE: NICSgen only generates input file for Gaussian. More details in program manual.

1. Prepare the input file including calculation route lines, title, charge and spin multiplicity, and Cartesian coordinate.

%nprocshared=8
%mem=10GB
#p nmr=giao rb3lyp/6-31+g(d)

Title Card Required

0 1
 H                  1.90900000   -0.93500000    0.91600000
 C                  1.07900000   -0.51700000    1.45200000
 C                 -1.07900000    0.51700000    2.83500000
 C                  0.00000000    0.00000000    0.74500000
 C                  1.07900000   -0.51700000    2.83500000
 C                  0.00000000    0.00000000    3.53100000
 C                 -1.07900000    0.51700000    1.45200000
 H                  1.91500000   -0.92500000    3.36700000
 H                  0.00000000    0.00000000    4.60300000
 H                 -1.90900000    0.93500000    0.91600000
 H                 -1.91500000    0.92500000    3.36700000
 C                  0.00000000    0.00000000   -0.74500000
 C                  0.00000000    0.00000000   -3.53100000
 C                  1.07900000    0.51700000   -1.45200000
 C                 -1.07900000   -0.51700000   -1.45200000
 C                 -1.07900000   -0.51700000   -2.83500000
 C                  1.07900000    0.51700000   -2.83500000
 H                  1.90900000    0.93500000   -0.91600000
 H                 -1.90900000   -0.93500000   -0.91600000
 H                 -1.91500000   -0.92500000   -3.36700000
 H                  1.91500000    0.92500000   -3.36700000
 H                  0.00000000    0.00000000   -4.60300000

2. Drag the input file to the program, and press Enter.

Please specify the original input file path:
(eg.: /NICSgen/example/biphenyl.gjf)
(user input): /Users/path_to_NICSgen/example/biphenyl.gjf

3. Specify the plane which ring would be investigated. Please input 3 or more atoms number (as defined in input file).

Please specify the target atoms number:
(user input): 13 14 15

4. Specify the altitude over the ring plane. The altitude is defined in angstrom.

Please specify the altitude n of NICS(n):
(user input): 1

5. If you want to add Bq atoms for other rings, please input “y” and press enter, or input “n” to quit the program.

Continue to add other Bq atoms? (y/n):
(user input): y

6. New input file named with xxx_NICS.gjf would be generated. You can submit this input file for Gaussian calculation. Enjoy!

From author

If you found any bugs, please contact me (wongzit@yahoo.co.jp).

More information about me, please check my personal website.

Hope you enjoy this program!