Q-Chem 2.X Installation Instructions for Linux

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July 4, 2008

Q-Chem 2.X Installation Instructions for Linux

Obtain a Q-Chem license
Q-Chem is a commercial software product, and a license must be purchased from www.q-chem.com. A CD-ROM with Q-Chem binaries will be mailed to the customer.

Mount CD-ROM
# mount /mnt/cdrom

Install Q-Chem software
# cd /mnt/cdrom
# ./INSTALL.sh
Answer prompts, accepting defaults where appropriate. Some changes might be:

Choose serial installation of Q-Chem
Set upper memory limit to less than maximum amount of avilable memory, e.g., for 512MB of memory, set upper memory limit to 256.

# umount /mnt/cdrom

Obtain and install license key
Email the file /usr/local/qchem/license.data to license@q-chem.com. The returned email will have an attached file qchem.license.dat.computer_name.txt. Copy this file to
/usr/local/qchem/aux/license/qchem.license.dat

Set up Q-Chem environment
$ cd ~
$ mkdir qchem
$cd qchem
% vi qchemsetup
i (to enter insert mode)
QC=/usr/local/qchem; export QC
if [ -e $QC/bin/qchem.setup.sh ] ; then
. $QC/bin/qchem.setup.sh
fi
:wq (to quit and save)

Run a test job
$ cd ~/qchem
$ source qchemsetup
$ cp -p /usr/local/qchem/samples/HF_water.in .
$ cp -p /usr/local/qchem/samples/HF_water.ref .
qchem HF_water.in HF_water.out
diff HF_water.ref HF_water.out