This bibliography lists publications related to G2, G3, and G4 theories.
Gaussian-2 Theory for Molecular Energies of First- and Second-Row
Compounds" L.A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople,
"Validity of Additivity Approximations Used
in Gaussian-2 Theory" L. A. Curtiss, J. E.
Carpenter, K. Raghavachari, and J. A. Pople,
"GAUSSIAN-2 Theory Using Reduced Moller-Plesset
Orders" L. A. Curtiss, K. Raghavachari,
and J. A. Pople,
"Gaussian-2 Theory: Use of Higher Level Correlation Methods, Quadratic
Configuration Interaction Geometries, and Second-Order Moller-Plesset
Zero-Point Energies" L. A. Curtiss, K. Raghavachari, and J. A. Pople,
"Extension of Gaussian-2 Theory to Molecules
Containing Third-Row Atoms Ga-Kr" L. A. Curtiss, M. P. McGrath, J.-P. Blaudeau,
N. E. Davis,and Robert
Binning,
"Gaussian-2 Theory: Reduced Basis Set Requirements" L. A. Curtiss, P. C. Redfern, B. J.
Smith, L. Radom,
"Assessment of Gaussian-2 and Density Functional Methods for the
Computation of Enthalpies of Formation" L. A. Curtiss,
K. Raghavachari, P. C. Redfern,
and J. A. Pople,
"Accurate Thermochemistry
for Larger Molecules: Gaussian-2 Theory with Bond Separation Energies" K. Raghavachari, B. B. Stefanov, and
L. A. Curtiss,
"Accurate Density Functional Thermochemistry for Larger Molecules," K.
Raghavachari, B. B. Stefanov, L. A. Curtiss, Mol. Phys. 91, 555-559 (1997).
"Investigation of the Use of B3LYP Zero-point Energies and Geometries in the Calculation of Enthlapies of Formation" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Chemical Physics Letters 270, 419 (1997).
"Assessment of Modified GAUSSIAN-2 (G2) and Density
Functional Theories For Molecules Containing Third-Row Atoms Ga -Kr," P. C. Redfern, L.
A. Curtiss, and J.-P. Blaudeau,
"Extension of Gaussian-2 (G2) Theory to Molecules
Containing Third-Row Atoms K and Ca," J.-P. Blaudeau,
M. P. McGrath, L. A. Curtiss, and L. Radom,
"Assessment of Gaussian-2 and Density
Functional Theories for the Computation of Ionization Potentials and Electron
Affinities," L. A. Curtiss, P. C. Redfern, K. Raghavachari, J. A. Pople,
"Gaussian-3 (G3) Theory for Molecules Containing First and Second-Row
Atoms," L. A. Curtiss, K. Raghavachari, P. C. Redfern,
V. Rassolov, and J. A. Pople,
"Gaussian-3 Theory Using Reduced Moller-Plesset
Orders," L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople,
"Gaussian-3 Theory using Density Functional Geometries and Zero-Point
Energies," A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari,
"The Relativistic Dirac-Coulomb-Fock Effect
on Atomizatiom Energies," G. S. Kedziora, J. A. Pople, V. A. Rassolov, M. Ratner, P. C. Redfern, and L. A. Curtiss,
Gaussian-3 Theory Using Coupled Cluster Energies, L. A. Curtiss, P. C. Redfern, K. Raghavachari, A. G. Baboul, and J. A. Pople, Chemical Physics Letters, 314, 101-107 (1999).
Gaussian-3 Theory: A Variation Based on Third-Order Perturbation Theory and
an Assessment the Contribution of Core-Related Correlation, L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, Chemical
Physics Letters, 313, 600-607 (1999).
Gaussian-3 theory using Scaled Energies, L. A. Curtiss,
K. Raghavachari, P. C. Redfern,
and J. A. Pople,
Assessment of Gaussian-3 and Density Functional Theories for a Larger Test
Set" L. A. Curtiss, K. Raghavachari,
P. C. Redfern, and J. A. Pople,
Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of
Formation of C1-C16 Alkanes, P.
C. Redfern, P. Zapol, L. A.
Curtiss, and K. Raghavchari,
On Comparisons of Experimental Thermochemical Data
with G3 Theory, L. A. Curtiss, K. Raghavachari,
P. C. Redfern, G. S. Kedziora,
and J. A. Pople, J. Phys. Chem. A 105,
227-228 (2001). reprint
V. A. Rassolov, J. A. Pople, P. C. Redfern, and
L. A. Curtiss,
The definition of core electrons. Chemical
Physics Letters 350(5,6) 573-576. (2001).
Gaussian-3x (G3X) Theory: Use of Improved Geometries, Zero-Point Energies,
and Hartree-Fock Basis Sets, L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople,
6-31G* Basis Set for Third-Row Atoms, V. Rassolov,
J. A. Pople, M. Ratner, P.
C. Redfern, and L. A. Curtiss,
J. Comp Chem., J. Comput. Chem. 22, 976 (2001).
Extension of Gaussian-3 theory to moelcules
containing third-row atoms K, Ca, Ga-Kr L. A. Curtiss, P. C. Redfern, V. Rassolov, G. Kedziora, J. A. Pople,
Assessment of Parametrized Core-Correlation
Schemes in Gaussian-3 Theory, P. C. Redfern, L. A. Curtiss, and K. Raghavachari, Molecular
Physics, 100,
783, 100 (2002).
Gaussian-3X (G3X) theory using coupled cluster and Brueckner
energies. L. A. Curtiss,
P. C. Redfern,
K. Raghavachari, and J. A. Pople,
Chemical Physics Letters 359 390 (2002).
Assessment of Gaussian-3 and Density Functional Theories on the G3/05 Test
Set of Experimental Energies, L. A. Curtiss, P. C. Redfern, K. Raghavachari, Journal of
Chemical Physics, 123
(12) (2005).
Gaussian-4 Theory, L. A. Curtiss, P. C. Redfern, and K. Raghavachari,
Reviews:
"Evaluation of Bond Energies to Chemical Accuracy by Quantum Chemical Techniques" K. Ragavachari and L. A. Curtiss, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific Press, Singapore, 1995) pp. 991-1021.
"Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies" L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy: Understanding Chemical Reactivity, edited by S. R. Langhoff (Kluwer Academic Press, Netherlands, 1995) pp. 139-171.
"G2 Theory," L. A. Curtiss and K. Raghavachari, Encyclopedia of Computational Chemistry, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Scheiner, Ed., John Wiley and Sons: Chichester, 1998, pp. 1104-1114.
"Computational Methods for Calculating Accurate
Enthalpies of Formation, Ionization Potentials, and Electron Affinities,"
L. A. Curtiss and K. Raghavachari,
Chapter for Computational Thermochemistry, ACS Symp. Ser. 677 176-196 (1998).
"Theoretical Methods for Computing Enthalpies of Formation of Gaseous Compounds," L. A. Curtiss, P. C. Redfern, and D. J. Frurip, Reviews of Computational Chemistry, Volume 15 Edited by K. B. Lipkowitz and D. B. Boyd (Wiley-VCH, New York 2000) pp.147-202.
G2, G3, and Associated Quantum Chemical Models for Accurate
Theoretical Thermochemistry K. Raghavachari
and L. A. Curtiss Invited Chapter for Theory and Applications of Computational
Chemistry: The First 40 Years, Ed. By C. Dykstra, G. Frenking, K. Kim, G. Scusceria
(Elsevier, 2005).