Date of this version of the software: September 5, 2013
VEMGAUSS version 2013
Aleksandr V. Marenich, Christopher J. Cramer, and Donald G. Truhlar
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
VEMGAUSS is a program designed to carry out a calculation of the vertical excitation (absorption) or emission energy in solution according to the VEM model. The abbreviation VEM originally refers to the vertical excitation model but with the VEMGAUSS program it can be used for both excitation and emission calculations in solution. To run a VEM calculation, VEMGAUSS employs Gaussian 09's output file from an excited electronic state calculation using the Polarizable Continuum Model (PCM) (either IEFPCM or CPCM) and time-dependent density functional theory (TDDFT) or the configuration interaction singles (CIS) method. This requires the user to have a Gaussian 09 executable (Revision A or later) installed. The VEMGAUSS program does not require Gaussian 09 source code, nor does it make any modifications to Gaussian 09 code. Gaussian 09 licenses are available from Gaussian, Inc., and VEMGAUSS licenses are available from the University of Minnesota.
VEMGAUSS version 2013 Users Manual:
VEMGAUSS user or group
U of M Solvation Models
and Software Homepage
of solvation packages
1. “Two-Response-Time Model Based on CM2/INDO/S2 Electrostatic Potentials for the Dielectric Polarization Component of Solvatochromic Shifts on Vertical Excitation Energies,” J. Li, C. J. Cramer, and D. G. Truhlar, International Journal of Quantum Chemistry 77, 264-280 (2000). (Festschrift in Honor of Michael C. Zerner's 60th Birthday).
2. “Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Excitation Energies,” A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 6, 2829-2844 (2010).
3. “Practical Computation of Electronic Excitation in Solution: Vertical Excitation Model,” A. V. Marenich, C. J. Cramer, D. G. Truhlar, C. A. Guido, B. Mennucci, G. Scalmani, and M. J. Frisch, Chemical Science 2, 2143–2161 (2011).
4. “Uniform Treatment of Solute–Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability,” A. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 3649-3659 (2013).
Links to Other Pages of Interest:
This document last modified on September 5, 2013