General interests of the group are understanding the electronic structure of materials using density functional theory. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
After you run NRLMOL, you should always inspect the calculation. This is to ensure that your calculation is correct or not. The below is a list of things to check.
Is there anything printed in your error file?
Did the calculation finish successfully? (tail print.log)
Check the summary of energies. Do energy you obtained make sense?
Do numbers of spin up/down change? Is it expected? (grep SPIN print.log)
A short note about how to compile PCM library on UTEP-HPC.
Update 7/6/2018 - This approach won't link.
0. Download cmake
Go to /cmake.org/download/ and download cmake-3.11.0-Linux-x86_64.tar.gz
Extract the tarball file and you have cmake-3.11.0-Linux-x86_64/bin/cmake.
Add this cmake bin directory to your PATH.
Client software is available on Windows/Macintosh/Linux computers.
On a Fedora computer, install following packages:
Comparison of 15.09 FLO-SIC code against Perfect code. Energies of first and second iterations are compared.
Discrepancy at the first iteration tells you SIC energy calculation is wrong, and discrepancy at the second iteration tells you SIC matrix is calculated wrong.