IQmol and Q-Chem Installation on Windows

(last edited on 09/22/2012, email for questions)

1. Download IQmol

2. Download Q-Chem Windows version

3. Open windows explorer, create a directory c:\qchem40, copy IQmol-2.2.0.rar and qc4010.rar files here and extract using winrar by selecting 'Extract here' option.

4. Edit c:\qchem40\qc4001\qcenv_s.bat file and set the location of QC accordingly. Here we set it to c:\qchem40\qc4001

6. Double click c:\qchem40\qc4001\qcenv_s.bat file, and run 'qcprerun' to generate license data information.

7. send the file to and place the recieved license key file qchem.license.dat in directory c:\qchem40\qc4001\qchem.license.dat


8. Click into directory c:\qchem40\IQmol-2.2.0 and edit iqmol.bat file

9. Set correct path to BABEL_DATADIR and IQmol.exe

10. Double click iqmol.exe to start IQmol, click 'edit'-> 'Preference', set correct path to 'Fragment Directory' and 'qcenv_s.bat' file.


11. Start running Q-Chem calculations by 'Calculation'->'Q-Chem Setup'