Qchem shell script not generated after installation

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 ?

I have attached a screenshot for the same

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 )
  • Run qchem from the command line

Related user manual entries:


Thanks for your reply.

This is the qcenv.sh screenshot. Where do I have to add “$PATH” in the script.

No need to make changes to this file, simply source it by running

$ . qcenv.sh

Yes now it is running…
But an “Error in Q-Chem run” is appearing

Thank You so much it is now fixed…
Thanks a lot