I have installed the trial version of Q-Chem in my computer (Linux) with the necessary steps required. Finally a message “Q-Chem installation/update has been completed” has appeared. Below it instruction to run calculation is provided :
For tcsh or csh:
source /home/raj/opt/qchem/qcenv.csh
For bash:
. /home/raj/opt/qchem/qcenv.sh
I have selected an input file from “sample” directory to make a test run.
According to the manual :
The qchem shell script can be used in either of the following ways:
qchem infile outfile
qchem infile outfile savename
qchem -save infile outfile savename
But I see no qchem command in my directory.
I do not understand what to do next after I have installed it. How can I run an input file ?
In order to use the qchem command, ensure it’s available from your $PATH. The qcenv.sh script sets up appropriate environment variables, including $PATH, for running Q-Chem from the shell. Follow the instructions given by the installer:
Execute . /home/raj/opt/qchem/qcenv.sh (it is also recommended to add this line to your ~/.bashrc )
