Computational References


GAMESS -

M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.J.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J.Comput.Chem. 14, 1347-1363 (1993)

HONDO -

These papers describes many of the algorithms in detail, and much of these applies also to GAMESS:

"The General Atomic and Molecular Electronic Structure System: HONDO 7.0" M.Dupuis, J.D.Watts, H.O.Villar, G.J.B.Hurst Comput.Phys.Comm. 52, 415-425(1989)

"HONDO: A General Atomic and Molecular Electronic Structure System" M.Dupuis, P.Mougenot, J.D.Watts, G.J.B.Hurst, H.O.Villar in "MOTECC: Modern Techniques in Computational Chemistry" E.Clementi, Ed. ESCOM, Leiden, the Netherlands, 1989, pp 307-361.

"HONDO: A General Atomic and Molecular Electronic Structure System" M.Dupuis, A.Farazdel, S.P.Karna, S.A.Maluendes in "MOTECC: Modern Techniques in Computational Chemistry" E.Clementi, Ed. ESCOM, Leiden, the Netherlands, 1990, pp 277-342.

M.Dupuis, S.Chin, A.Marquez in Relativistic and Electron Correlation Effects in Molecules, G.Malli, Ed. Plenum Press, NY 1994.

sp integrals and gradient integrals -

J.A.Pople, W.J.Hehre J.Comput.Phys. 27, 161-168(1978)

H.B.Schlegel, J.Chem.Phys. 90, 5630-5634(1989)

spdfg integrals -

"Numerical Integration Using Rys Polynomials" H.F.King and M.Dupuis J.Comput.Phys. 21,144(1976)

"Evaluation of Molecular Integrals over Gaussian Basis Functions" M.Dupuis,J.Rys,H.F.King J.Chem.Phys. 65,111-116(1976)

"Molecular Symmetry and Closed Shell HF Calculations" M.Dupuis and H.F.King Int.J.Quantum Chem. 11,613(1977)

"Computation of Electron Repulsion Integrals using the Rys Quadrature Method" J.Rys,M.Dupuis,H.F.King J.Comput.Chem. 4,154-157(1983)

spdfg gradient integrals -

"Molecular Symmetry. II. Gradient of Electronic Energy with respect to Nuclear Coordinates" M.Dupuis and H.F.King J.Chem.Phys. 68,3998(1978) although the implementation is much newer than this paper.

spd hessian integrals -

"Molecular Symmetry. III. Second derivatives of Electronic Energy with respect to Nuclear Coordinates" T.Takada, M.Dupuis, H.F.King J.Chem.Phys. 75, 332-336 (1981)

Effective core potentials (ECP) -

C.F.Melius, W.A.Goddard Phys.Rev.A, 10,1528-1540(1974)

L.R.Kahn, P.Baybutt, D.G.Truhlar J.Chem.Phys. 65, 3826-3853 (1976)

M.Krauss, W.J.Stevens Ann.Rev.Phys.Chem. 35, 357-385(1985) See also the papers listed for SBK and HW basis sets.

RHF -

C.C.J. Roothaan Rev.Mod.Phys. 23, 69(1951)

UHF -

J.A. Pople, R.K. Nesbet J.Chem.Phys 22, 571 (1954)

GVB and OCBSE-ROHF -

F.W.Bobrowicz and W.A.Goddard, in Modern Theoretical Chemistry, Vol 3, H.F.Schaefer III, Ed., Chapter 4.

ROHF -

R.McWeeny, G.Diercksen J.Chem.Phys. 49,4852-4856(1968)

M.F.Guest, V.R.Saunders, Mol.Phys. 28, 819-828(1974)

J.S.Binkley, J.A.Pople, P.A.Dobosh Mol.Phys. 28, 1423-1429 (1974)

E.R.Davidson Chem.Phys.Lett. 21,565(1973)

K.Faegri, R.Manne Mol.Phys. 31,1037-1049(1976)

H.Hsu, E.R.Davidson, and R.M.Pitzer J.Chem.Phys. 65,609(1976)

2nd order Moller-Plesset, and MP2 gradient -

M.Dupuis, S.Chin, A.Marquez, see above

M.J.Frisch, M.Head-Gordon, J.A.Pople, Chem.Phys.Lett. 166, 275-280(1990)

open shell MP2, so called RMP2 method -

P.J.Knowles, J.S.Andrews, R.D.Amos, N.C.Handy, J.A.Pople Chem.Phys.Lett. 186, 130-136 (1991)

W.J.Lauderdale, J.F.Stanton, J.Gauss, J.D.Watts, R.J.Bartlett Chem.Phys.Lett. 187, 21-28(1991)

multiconfigurational quasidegenerate perturbation theory -

H.Nakano, J.Chem.Phys. 99, 7983-7992(1993)

GUGA CI -

B.Brooks and H.F.Schaefer J.Chem. Phys. 70,5092(1979)

B.Brooks, W.Laidig, P.Saxe, N.Handy, and H.F.Schaefer, Physica Scripta 21,312(1980).

Direct SCF -

J.Almlof, K.Faegri, K.Korsell J.Comput.Chem. 3, 385-399 (1982)

M.Haser, R.Ahlrichs J.Comput.Chem. 10, 104-111 (1989)

DIIS (Direct Inversion in the Iterative Subspace) -

P.Pulay J.Comput.Chem. 3, 556-560(1982)

SOSCF -

T.H.Fischer, J.Almlof, J.Phys.Chem. 96,9768-74(1992)

Modified Virtual Orbitals (MVOs) -
C.W.Bauschlicher, Jr. J.Chem.Phys. 72,880-885(1980)

MOPAC 6 -

J.J.P.Stewart J.Computer-Aided Molecular Design 4, 1-105 (1990)

References for parameters for individual atoms may be found on the printout from your runs.

RHF/ROHF/TCSCF coupled perturbed Hartree Fock -

"Single Configuration SCF Second Derivatives on a Cray" H.F.King, A.Komornicki in "Geometrical Derivatives of Energy Surfaces and Molecular Properties" P.Jorgensen J.Simons, Ed. D.Reidel, Dordrecht, 1986, pp 207-214.

Y.Osamura, Y.Yamaguchi, D.J.Fox, M.A.Vincent, H.F.Schaefer J.Mol.Struct. 103, 183-186 (1983)

M.Duran, Y.Yamaguchi, H.F.Schaefer J.Phys.Chem. 92, 3070-3075 (1988)

"A New Dimension to Quantum Chemistry" Y.Yamaguchi, Y.Osamura, J.D.Goddard, H.F.Schaefer Oxford Press, NY 1994

EVVRSP in memory diagonalization -

S.T.Elbert Theoret.Chim.Acta 71,169-186(1987)

Davidson eigenvector method -

E.R.Davidson J.Comput.Phys. 17,87(1975) and "Matrix Eigenvector Methods" p. 95 in "Methods in Computational Molecular Physics" ed. by G.H.F.Diercksen and S.Wilson

Energy localization-

C.Edmiston, K.Ruedenberg Rev.Mod.Phys. 35, 457-465(1963).

Boys localization-

S.F.Boys, "Quantum Science of Atoms, Molecules, and Solids" P.O.Lowdin, Ed, Academic Press, NY, 1966, pp 253-262.

Population localization -

J.Pipek, P.Z.Mezey J.Chem.Phys. 90, 4916(1989).

Bond orders and valences -

I.Mayer, Chem.Phys.Lett., 97,270-274(1983), 117,396(1985).

I.Mayer, Theoret.Chim.Acta, 67,315-322(1985).

I.Mayer, Int.J.Quantum Chem., 29,73-84(1986).

I.Mayer, Int.J.Quantum Chem., 29,477-483(1986).

Geometry optimization and saddle point location -

J.Baker J.Comput.Chem. 7, 385-395(1986).

T.Helgaker Chem.Phys.Lett. 182, 503-510(1991).

P.Culot, G.Dive, V.H.Nguyen, J.M.Ghuysen Theoret.Chim.Acta 82, 189-205(1992).

Vibrational Analysis in Cartesian coordinates -

W.D.Gwinn J.Chem.Phys. 55,477-481(1971)

Normal coordinate decomposition analysis -

J.A.Boatz and M.S.Gordon, J.Phys.Chem. 93, 1819-1826(1989).

TCGMSG -

R.J.Harrison, Int.J.Quantum Chem. 40, 847-863(1991)

parallelization in GAMESS -

for SCF, the main GAMESS paper quoted above.

T.L.Windus, M.W.Schmidt, M.S.Gordon, Chem.Phys.Lett., 216, 375-379(1993)

T.L.Windus, M.W.Schmidt, M.S.Gordon, Theoret.Chim.Acta 89, 77-88 (1994)

A.M.Marquez, M.Dupuis, J.Comput.Chem. 16, 395-404 (1995)

T.L.Windus, M.W.Schmidt, M.S.Gordon, in "Parallel Computing in Computational Chemistry", ACS Symposium Series 592, Ed. by T.G.Mattson, ACS Washington, 1995, pp 16-28.

K.K.Baldridge, M.S.Gordon, J.H.Jensen, N.Matsunaga,

M.W.Schmidt, T.L.Windus, J.A.Boatz, T.R.Cundari ibid, pp 29-46.

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