October 2012

Texas APS meeting

Picture of Fatemeh (on the right) and Luis (on the left) with the professors and students that attended the Texas section of the American Physical Society meeting in Lubbock TX, on Oct. 26 and 27.
Fatemeh presented a poster on her current research titled: "Electronic structure and charge transfer excited states of a Sc3N@C80-Zn-tetraphenyl porphyrin molecular conjugate"
Luis presented an oral presentation titled:"DFT studies on charged transfer states of a multi-chomophoric organic heptad antenna"



Tunna Baruah, Mark R. Pederson

  1. Which molecular properties are calculated in NRLMOL ?

    The molecular properties one can get from NRLMOL are :


These tutorials are intended to make users familiar with the NRLMOL code.

Atomic structure calculations using NRLMOL

NRLMOL Tutorial 1: Understanding atomic structure
using the NRLMOL

February 6, 2008

The CLUSTER file is the main input file of NRLMOL. It contains the minimal information to set up the calculation. See below the CLUSTER file for the Nitrogen atom:

Electronic structure of diatomic molecules

This tutorial is aimed at introducing students to advanced electronic structure calculation package NRLMOL. In this tutorial students will learn to optimize the geometries of diatomic molecules.

NRLMOL Tutorial 2: Understanding electronic structure of molecules using the NRLMOL

January 10, 2010


    A few relevant references for algorithms in NRLMOL.


Basis sets

 Note that the basis set used currently are updated when PBE functional came out. 
If you are interesting in using NRLMOL basis set send an email. The following basis sets are supplementary information to the publication:

"Optimization of Gaussian basis sets for density functional calculations"

by Dirk Porezag and Mark R. Pederson, Physical Review A 60, 2840 (1999).