1
Gamess+DF
A Module Incorporating Dual-Functional Tamm-Dancoff Approximation, MN12-L, MN15-L, MN15 functionals into
GAMESS 
 
Users Manual
Version 2017 Date of finalization of this version of the software: April 10, 2017 Date of most recent change in this document: April 10, 2017 15:13
Yinan Shu, Aleksandr V. Marenich, Kelsey Parker, and Donald G. Truhlar
 Department of Chemistry, Chemical theory center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, U. S. A.
Distribution site:
 http://comp.chem.umn.edu/gamess+df
 
2
Contents
Introduction of
Gamess+DF 
 .................................................................................................................... 2
 
Dual-Functional Tamm-Dancoff Approximation
 ............................................................................ 2
 
Gamess+DF
citation:
 ....................................................................................................................... 3
 
Introduction to the
Gamess+DF
Package
 ................................................................................................ 4
 
Compilation of
Gamess+DF 
 .................................................................................................................... 5
 
Calling New Functionals
 .......................................................................................................................... 7
 
How to Run a DF-TDA Calculation
 ......................................................................................................... 7
 
General computational framework 
 ................................................................................................... 7
 
Step-by-step introduction to running a DF-TDA calculation
 ........................................................... 8
 
Sample Input Files
 ............................................................................................................................ 9
 
How to read the output
 ................................................................................................................... 12
 
Introduction of
Gamess+DF 
 
Gamess+DF 
 is a module that incorporates the dual-functional Tamm-Dancoff Approximation and new Minnesota functionals into
GAMESS 
. The current version of
Gamess+DF 
 
(version 2017) has been developed to work with the latest version (R1) of GAMESS (version of April 1, 2017) To use
Gamess+DF,
 the user needs to obtain the
GAMESS 
 package from Iowa State University (April 1, 2017 R1 version of
GAMESS 
) and
Gamess+DF
(version 2017) from the University of Minnesota.
Dual-Functional Tamm-Dancoff Approximation
Abbreviations: LR-TDDFT full linear-response time-dependent Kohn-Sham density functional theory KS-TDA: Tamm–Dancoff approximation to LR-TDDFT DF-TDA: dual-functional modification of KS-TDA The potential energy surfaces (PESs) computed by KS-TDA are known to have incorrect topology near conical intersection (CI) geometries. This is due to the lack of coupling between ground-state KS determinant and TDA singly excited determinants. DF-TDA employs two different functionals: F1 for orbital optimization and F2 for TDA Hamiltonian construction, and hence the coupling is introduced. In many cases, DF-TDA is as accurate as KS-TDA with F2, with 0.1 eV higher excitation energies in a typical case we examined. In addition, DF-TDA predicts the correct dimensionality of PESs near CI seams. Therefore DF-TDA can be used in understanding and modeling electronically nonadiabatic  processes involving ground and excited states.
 
3
Gamess+DF
citation:
Publications including work performed with
Gamess+DF
should cite the software package in one of the following ways:
Journal of Chemical Physics or World Scientific style
Y. Shu, A. V. Marenich, K. Parker, and D. G. Truhlar,
Gamess+DF
 – version 2017
 ,
 University of Minnesota, Minneapolis, 2017, based on the General Atomic and Molecular Electronic Structure System (
GAMESS
) as described in M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem.
14
, 1347 (1993)
Elsevier style
Y. Shu, A. V. Marenich, K. Parker, D. G. Truhlar,
Gamess+DF
 – version 2017
 ,
 University of Minnesota, Minneapolis, 2017, based on the General Atomic and Molecular Electronic Structure System (
GAMESS
) as described in M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, J. Comput. Chem
.
 14 (1993) 1347.
ACS style
Shu, Y.; Marenich, A. V.; Parker, K.; Truhlar, D. G.
Gamess+DF
 – version 2017
 ,
 University of Minnesota, Minneapolis, 2017, based on the General Atomic and Molecular Electronic Structure System (
GAMESS
) as described in Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery J. A.
 J. Comput. Chem
.
1993
,
14
, 1347.
Theoretical Chemistry Accounts style
Shu Y, Marenich AV, Parker K, Truhlar DG (2009)
Gamess+DF
 – version 2017
 ,
 University of Minnesota, Minneapolis, 2017, based on the General Atomic and Molecular Electronic Structure System (
GAMESS
) as described in Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993) J. Comput. Chem. 14: 1347 In addition, as usual, the user should give literature references for any methods used: the reference for DF-TDA is Shu, Y.; Parker, K.; Truhlar, D. G. “Dual-Functional Tamm-Dancoff Approximation: A Simple Linear Response Theory to Correctly Describe the Potential Energy Surfaces In the Vicinity of S
1
/S
0
 Conical Intersection”
 J. Phys. Chem. Lett.
 
2017
, to be published.
 
Show me more about this topic
of 13
View on Scribd
Back to document
Skip carousel
carousel previouscarousel next