Comparison of Solvation Packages

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1.  Availability of solvation models in the codes developed at the University of Minnesota

2.  Availability of solvation models in commercial codes

3.  Reaction rates in the condensed phase

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1.  Availability of solvation models in the codes developed at the University of Minnesota

An aq means that the method is present, but can be used for aqueous solvent only
An E means that the method is present, but cannot be used to optimize geometries in solution
A G means that the method is present including analytic gradients for both unrestricted and restricted wave functions.
A - means that the method is not available.

	go to AMM	go to AMSOL	go to DGSOL	go to GAMESSPLUS	go to GESOL	go to  HONDOPLUS	go to  MN-GSM	go to OMNISOL	go to  SMXGAUSS	go to  ZINDO-MN
SM5.0
(no quantal Hamiltonian)	-	E	-	-	-	-	-	E	-	-
SM5.2
AM1	G	G	-	-	-	-	-	-	-	-
PM3	G	G	-	-	-	-	-	-	-	-
MNDO	G	G	-	-	-	-	-	-	-	-
MNDO/d	G	-	-	-	-	-	-	-	-	-
SM5.4
AM1	-	G	-	-	-	-	-	-	-	-
PM3	-	G	-	-	-	-	-	-	-	-

	go to AMM	go to AMSOL	go to DGSOL	go to GAMESSPLUS	go to GESOL	go to  HONDOPLUS	go to  MN-GSM	go to OMNISOL	go to  SMXGAUSS	go to  ZINDO-MN
SM5.42
HF/MIDI!	-	-	-	E	-	E	E	-	E	-
HF/MIDI!6D	-	-	-	G	-	G	G	-	G	-
HF/6-31G*	-	-	-	G	-	G	G	-	G	-
BPW91/MIDI!	-	-	-	-	-	E	E	-	E	-
BPW91/MIDI!6D	-	-	E	-	-	G	G	-	G	-
B3LYP/MIDI!	-	-	-	-	-	E	E	-	E	-
BPW91/6-31G*	-	-	E	-	-	G	G	-	G	-
HF/6-31+G*	-	-	-	G	-	G	G	-	G	-
HF/cc-pVDZ	-	-	-	E	-	E	E	-	E	-
BPW91/DZVP	-	-	E	-	-	G	G	-	G	-
AM1	-	G	-	G	-	-	-	-	-	-
PM3	-	G	-	G	-	-	-	-	-	-
INDO/S	-	G	-	G	-	-	-	-	-	-
INDO/S2	-	G	-	G	-	-	-	-	-	-
SM5.43
HF/6-31G*	-	-	-	G	-	G	G	-	G	-
B3LYP/6-31G*	-	-	-	G	-	G	G	-	G	-
MPWX/MIDI!	-	-	-	E	-	E	E	-	E	-
MPWX/MIDI!6D	-	-	-	G	-	G	G	-	G	-
MPWX/6-31G*	-	-	-	G	-	G	G	-	G	-
MPWX/6-31+G*	-	-	-	G	-	G	G	-	G	-
MPWX/6-31+G**	-	-	-	G	-	G	G	-	G	-
SM6
BLYP/MIDI!6D	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
BLYP/6-31G*	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
BLYP/6-31+G*	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
BLYP/6-31+G**	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
B3LYP/MIDI!6D	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
B3LYP/6-31G*	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
B3LYP/6-31+G*	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
B3LYP/6-31+G**	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
BPW91/MIDI!6D	-	-	-	-	-	G, aq	G, aq	-	G, aq	-
BPW91/6-31G*	-	-	-	-	-	G, aq	G, aq	-	G, aq	-
BPW91/6-31+G*	-	-	-	-	-	G, aq	G, aq	-	G, aq	-
BPW91/6-31+G**	-	-	-	-	-	G, aq	G, aq	-	G, aq	-
B3PW91/MIDI!6D	-	-	-	-	-	G, aq	G, aq	-	G, aq	-
B3PW91/6-31G*	-	-	-	-	-	G, aq	G, aq	-	G, aq	-
B3PW91/6-31+G*	-	-	-	-	-	G, aq	G, aq	-	G, aq	-
B3PW91/6-31+G**	-	-	-	-	-	G, aq	G, aq	-	G, aq	-
MPWX/MIDI!6D	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
MPWX/6-31G*	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
MPWX/6-31+G*	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
MPWX/6-31+G**	-	-	-	G, aq	-	G, aq	G, aq	-	G, aq	-
G96LYP/MIDI!6D	-	-	-	G, aq	-	-	G, aq	-	-	-
G96LYP/6-31G*	-	-	-	G, aq	-	-	G, aq	-	-	-
G96LYP/6-31+G*	-	-	-	G, aq	-	-	G, aq	-	-	-
G96LYP/6-31+G**	-	-	-	G, aq	-	-	G, aq	-	-	-

	go to AMM	go to AMSOL	go to DGSOL	go to GAMESSPLUS	go to GESOL	go to  HONDOPLUS	go to  MN-GSM	go to OMNISOL	go to  SMXGAUSS	go to  ZINDO-MN
SM8
B3LYP/MIDI!6D	-	-	-	G	-	-	G	-	-	-
B3LYP/6-31G*	-	-	-	G	-	-	G	-	-	-
B3LYP/6-31+G*	-	-	-	G	-	-	G	-	-	-
B3LYP/6-31+G**	-	-	-	G	-	-	G	-	-	-
MPWX/MIDI!6D	-	-	-	G	-	-	G	-	-	-
MPWX/6-31G*	-	-	-	G	-	-	G	-	-	-
MPWX/6-31+G*	-	-	-	G	-	-	G	-	-	-
MPWX/6-31+G**	-	-	-	G	-	-	G	-	-	-
SM8T
B3LYP/MIDI!6D	-	-	-	E, aq	-	-	E, aq	-	-	-
B3LYP/6-31G*	-	-	-	E, aq	-	-	E, aq	-	-	-
B3LYP/6-31+G*	-	-	-	E, aq	-	-	E, aq	-	-	-
B3LYP/6-31+G**	-	-	-	E, aq	-	-	E, aq	-	-	-
MPWX/MIDI!6D	-	-	-	E, aq	-	-	E, aq	-	-	-
MPWX/6-31G*	-	-	-	E, aq	-	-	E, aq	-	-	-
MPWX/6-31+G*	-	-	-	E, aq	-	-	E, aq	-	-	-
MPWX/6-31+G**	-	-	-	E, aq	-	-	E, aq	-	-	-
SMD	-	-	-	-	G	-	-	-	-	-
VEM42
INDO/S	-	-	-	-	-	-	E	-	-	-
INDO/S2	-	-	-	-	-	-	E	-	-	-

2.  Availability of solvation models in commercial codes

An aq means that the method is present, but can be used for aqueous solvent only
An E means that the method is present, but cannot be used to optimize geometries in solution
A G means that the method is present including analytic gradients for both unrestricted and restricted wave functions
A - means that the method is not available

	go to AMPAC	go to Jaguar	go to Spartan	go to Q-Chem
SM5C
AM1	E	-	-	-
PM3	E	-	-	-
MNDO/d	E	-	-	-
SM5.0 (no quantal Hamiltonian)	-	-	E, aq	-
SM5.4 (PM3)	-	-	E, aq	-
SM6	-	E, aq	-	-
SM8	-	E*	G	G

      * Coming soon

3.  Reaction rates in the condensed phase

We have developed five levels:

I.   For organic reactions in liquid solutions

     SES:   Seperable Equilibrium Solvation (Refs. 1 and 2)
     ESP:   Equilibrium Solvation Path (Refs. 1 and 2)
     NES:  Non-Equilibrium Solvation (Ref. 3)

II.  For enzyme reactions

     SZP:   Secondary-Zone Poential (Ref. 4)
     ESZ:   Equilibrium Secondary Zone (Ref. 5)

References:
1. "Interface of Electronic Structure and Dynamics for Reactions in Solution," Y.-Y. Chuang, C. J. Cramer, and D. G. Truhlar, International Journal of Quantum Chemistry 70, 887-896 (1998).  (Sanibel issue)
2. "Direct Dynamics for Free Radical Kinetics in Solution:  Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen," Y.-Y. Chuang, M. L. Radhakrishnan, P. L. Fast, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry 103, 4893-4909 (1999).
3. "Nonequilibrium Solvation Effects for a Polyatomic Reaction in Solution," Y.-Y. Chuang and D. G. Truhlar, Journal of the American Chemical Society, 121, 10157-10167 (1999).
4. "Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton-Transfer Reaction," C. Alhambra, J. Gao, J. C. Corchado, J. Villà, and D. G. Truhlar, Journal of the American Chemical Society 121, 2253-2258 (1999).
5. "Variational Transition State Theory and Multidimensional Tunneling for Simple and Complex Reactions in the Gas Phase, Solids, Liquids, and Enzymes," D. G. Truhlar, in Isotope Effects in Chemistry and Biology," edited by A. Kohen and H.-H. Limbach (Marcel Dekker, Inc., New York, published in 2005, copyright 2006), pp. 579-620.

 The following chart shows the capabilities of the various programs for carrying out these calculations

	go to  AMSOLRATE	go to  CHARMMRATE	go to  GAMESSPLUSRATE	go to  GAUSSRATE	go to  MORATE	go to  POLYRATE
Gas	yes	-	yes	yes	yes	yes
SES	yes(K,I)	-	yes(K,I)	yes(I)	yes(I)	yes(I)
ESP	yes	-	yes	-	-	-
NES	yes(1)	-	yes(1)	-	-	-
SZP	-	soon(2)	-	-	-	-
ESZ	-	soon(2)	-	-	-	-

    Explanations:

K = by SES keyword (tunneling capabilities of keyword option: can do ZCT, SCT, or LCT)
I = by VTST-ISPE keyword (tunneling capabilities of VTST-ISPE option: can do ZCT or SCT but not LCT)
(1) = available beginning with POLYRATE 8.2
(2) = scheduled for inclusion in CHARMM 27

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This document last modified Wednesday, 01-Apr-2009 14:39:35 CDT by Software Manager