a bash script for gaussian ccsd calculation. Cube files are generated from cc density for bader analysis. pseudopotential and basis set are input manually the data are got from EMSL database.
The files(cal.sh, cubegen.in, nacl_com.sh,nacl_submit.sh)
a bash script for gaussian ccsd calculation. Cube files are generated from cc density for bader analysis. pseudopotential and basis set are input manually the data are got from EMSL database.
The files(cal.sh, cubegen.in, nacl_com.sh,nacl_submit.sh)