Computational References
GAMESS -
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.Su, T.L.Windus, M.Dupuis, J.A.Montgomery
J.Comput.Chem. 14, 1347-1363 (1993)
M.S.Gordon, M.W.Schmidt pp 1167-1189
in "Theory and Applications of Computational Chemistry,
the first forty years" C.E.Dykstra, G.Frenking, K.S.Kim,
G.E.Scuseria (editors), Elsevier, Amsterdam, 2005.
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, pp 315-338.
sp integrals and gradient integrals -
inner axis sp integration is done by McMurchie/Davidson
J.A.Pople, W.J.Hehre J.Comput.Phys. 27, 161-168(1978)
H.B.Schlegel, J.Chem.Phys. 77, 3676-3681(1982)
spd integrals by rotated axis/McMurchie-Davidson
K.Ishimura, S.Nagase Theoret.Chem.Acc. 120, 185-189(2008)
McMurchie/Davidson integrals -
L.E.McMurchie, E.R.Davidson
J.Comput.Phys. 26, 218-231(1978)
spdfghi 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)
ERIC spdfg integrals -
"Recursion Formula for Electron Repulsion Integrals Over
Hermite Polynomials"
G.D.Fletcher Int.J.Quantum Chem. 106, 355-360(2006)
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)
the Q matrix, and integral transformation symmetry -
E.Hollauer, M.Dupuis J.Chem.Phys. 96, 5220 (1992)
spdfg effective core potential (ECP) integral/derivatives -
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)
J.Breidung, W.Thiel, A.Komornicki
Chem.Phys.Lett. 153, 76-81(1988)
B.M.Bode, M.S.Gordon J.Chem.Phys. 111, 8778-8784(1999)
See also the papers listed for SBKJC and HW basis sets.
model core potential (MCP) reviews -
S.Huzinaga Can.J.Chem. 73, 619-628(1995)
M.Klobukowski, S.Huzinaga, Y.Sakai, in Computational
Chemistry: Reviews of current trends, volume 3, pp 49-74,
edited by J.Leszczynski, World Scientific, Singapore, 1999.
Quantum fast multipole method (QFMM) -
E.O.Steinborn, K.Ruedenberg
Adv.Quantum Chem. 7, 1-81(1973)
L.Greengard "The Rapid Evaluation of Potential Fields in
Particle Systems" (MIT, Cambridge, 1987)
C.H.Choi, J.Ivanic, M.S.Gordon, K.Ruedenberg
J.Chem.Phys. 111, 8825-8831(1999)
C.H.Choi, K.Ruedenberg, M.S.Gordon
J.Comput.Chem. 22, 1484-1501(2001)
C.H.Choi J.Chem.Phys. 120, 3535-3543(2004)
RHF -
C.C.J.Roothaan Rev.Mod.Phys. 23, 69-89(1951)
UHF -
J.A.Pople, R.K.Nesbet J.Chem.Phys 22, 571-572(1954)
high-spin coupled ROHF -
C.C.J.Roothaan Rev.Mod.Phys. 32, 179-185(1960)
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. 21,565-567(1973)
K.Faegri, R.Manne Mol.Phys. 31,1037-1049(1976)
H.Hsu, E.R.Davidson, and R.M.Pitzer
J.Chem.Phys. 65,609-613(1976)
B.N.Plakhutin, E.V.Gorelik, N.N.Breslavskaya
J.Chem.Phys. 125, 204110/1-10(2006)
B.N.Plakhutin, E.R.Davidson
J.Phys.Chem.A 113, 12386-12395(2009)
E.R.Davidson, B.N.Plakhutin
J.Chem.Phys. 132, 184110/1-14(2010)
K.R.Glaesemann, M.W.Schmidt
J.Phys.Chem.A 114, 8772-8777(2010)
Constrained UHF (CUHF is equivalent to high spin ROHF) -
G.E.Scuseria, T.Tsuchimochi
J.Chem.Phys. 134, 064101/1-14(2011)
GVB and low-spin coupled ROHF -
F.W.Bobrowicz and W.A.Goddard, in Modern Theoretical
Chemistry, Vol 3, H.F.Schaefer III, Ed., Chapter 4.
DFT and TD-DFT -
All appropriate references are included in the section on
density functional theory included below.
MCSCF - see reference list in its own subsection below
determinant CI -
full CI (ALDET) and general CI (GENCI),
J.Ivanic, K.Ruedenberg
Theoret.Chem.Acc. 106, 339-351(2001)
occupation restricted multiple active space (ORMAS),
J.Ivanic J.Chem.Phys. 119, 9364-9376, 9377-9385(2003)
configuration state function CI (GUGA) -
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).
CIS energy and gradient -
J.B.Foresman, M.Head-Gordon, J.A.Pople, M.J.Frisch
J.Phys.Chem. 96, 135-149(1992)
R.M.Shroll, W.D.Edwards
Int.J.Quantum Chem. 63, 1037-1049(1997)
the parallel CIS implementation in GAMESS is described in
S.P.Webb Theoret.Chem.Acc. 116, 355-372(2006)
which has a nice review of other excited state methods.
spin-flip CIS:
A.I.Krylov Chem.Phys.Lett. 338, 375(2001)
closed, unrestricted open shell 2nd order Moller-Plesset -
J.A.Pople, J.S.Binkley, R.Seeger
Int. J. Quantum Chem. S10, 1-19(1976)
M.J.Frisch, M.Head-Gordon, J.A.Pople,
Chem.Phys.Lett. 166, 275-280(1990)
C.M.Aikens, S.P.Webb, R.L.Bell, G.D.Fletcher, M.W.Schmidt,
M.S.Gordon Theoret.Chem.Acc., 110, 233-253(2003)
with the TCA "overview article" being a thorough review of
the single determinant MP2 gradient equations.
CODE=SERIAL is generally based on the CPL paper above, as
described in the HONDO references given above.
The next two document CODE=DDI for RHF and UHF,
G.D.Fletcher, M.W.Schmidt, M.S.Gordon
Adv.Chem.Phys. 110, 267-294(1999)
C.M.Aikens, M.S.Gordon
J.Phys.Chem.A, 108, 3103-3110(2004)
The next two document CODE=IMS for RHF,
K.Ishimura, P.Pulay, S.Nagase
J.Comput.Chem. 27, 407-413(2006)
K.Ishimura, P.Pulay, S.Nagase
J.Comput.Chem. 28, 2034-2042(2007)
The next documents code=RIMP2 for RHF and UHF,
M.Katouda, S.Nagase
Int.J.Quantum Chem. 109, 2121-2130(2009)
Spin Component Scaled MP2 (SCS-MP2)
S.Grimme
J.Chem.Phys. 118, 9095-9102(2003)
spin restricted open shell MP2, ZAPT energy -
T.J.Lee, D.Jayatilaka
Chem.Phys.Lett. 201, 1-10(1993)
T.J.Lee, A.P.Rendell, K.G.Dyall, D.Jayatilaka
J.Chem.Phys. 100, 7400-7409(1994)
nuclear gradients for ZAPT -
The next two document the CODE=DDI program,
G.D.Fletcher, M.S.Gordon, R.L.Bell
Theoret.Chem.Acc. 107, 57-70(2002)
C.M.Aikens, G.D.Fletcher, M.W.Schmidt, M.S.Gordon
J.Chem.Phys. 124, 014107/1-14(2006)
spin restricted open shell MP2, RMP 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)
CUMP2 is equivalent to RMP2 (See CUHF reference above).
multiconfigurational quasidegenerate perturbation theory -
H.Nakano J.Chem.Phys. 99, 7983-7992(1993)
ORMAS-based multireference perturbation theory -
L.Roskop, M.S.Gordon J.Chem.Phys. 135, 044101/1-11(2012)
Coupled-Cluster -
Equation of Motion Coupled-Cluster (EOMCC) -
this is a subset of the relevant papers:
P.Piecuch, S.A.Kucharski, K.Kowalski, M.Musial,
Comput.Phys.Commun. 149, 71-96(2002)
K.Kowalski, P.Piecuch,
J.Chem.Phys. 120, 1715-1738 (2004)
P.Piecuch, S.A.Kucharski, K.Kowalski, M.Musial
Comput.Phys.Commun. 149, 71-96(2002).
parallel CCSD(T) program -
J.L.Bentz, R.M.Olson, M.S.Gordon, M.W.Schmidt, R.A.Kendall
Comput.Phys.Commun. 176, 589-600(2007)
R.M.Olson, J.L.Bentz, R.A.Kendall, M.W.Schmidt, M.S.Gordon
J.Comput.Theoret.Chem. 3, 1312-1328(2007)
Any publication describing the results of ground-state
and/or excited-state calculations using the equation of
motion coupled-cluster and/or completely renormalized
EOMCCSD(T) options (CCTYP=EOM-CCSD or CR-EOM) obtained with
GAMESS should reference the specific papers appearing in
the printout. For more references to the primary
literature for both types of coupled-cluster methods, see
the section "Coupled-Cluster theory" below.
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.
"A parallel Distributed data CPHF algorithm for analytic
Hessians" Y.Alexeev, M.W.Schmidt, T.L.Windus, M.S.Gordon
J.Comput.Chem. 28, 1685-1694(2007).
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
MCSCF coupled perturbed Hartree-Fock -
M.R.Hoffman, D.J.Fox, J.F.Gaw, Y.Osamura, Y.Yamauchi,
R.S.Grev, G.Fitzgerald, H.F.Schaefer, P.J.Knowles,
N.C.Handy J.Chem.Phys. 80, 2660-2668(1984)
the book by Osamura, Goddard, and Schaefer just mentioned.
T.J.Dudley, R.M.Olson, M.W.Schmidt, M.S.Gordon
J.Comput.Chem. 27, 353-362(2006)
non-adiabatic coupling matrix element (NACME) -
J.C.Tully, chapter 5 (pp 217-267) in "Dynamics of Molecular
Collisions - Part B", edited by W.H.Miller, Plenum Press,
NY, 1976.
B.H.Lengsfield, D.R.Yarkony, chapter 1 (pp. 1-71) in
"State-selected and state-to-state in-molecule reaction
dynamics- Part 2, theory", edited by M.Baer and C.-Y.Ng,
John Wiley, NY, 1992.
harmonic 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).
Partial Hessian vibrational analysis -
H.Li, J.H.Jensen, Theoret.Chem.Acc. 107, 211-219(2002)
anharmonic vibrational spectra (VSCF) -
a review of VSCF:
R.B.Gerber, J.O.Jung
in "Computational Molecular Spectroscopy"
P.Jensen, P.R.Bunker, eds.
Wiley and Sons, Chichester, 2000, pp 365-390.
the basic method for VSCF and cc-VSCF:
G.M.Chaban, J.O.Jung, R.B.Gerber
J.Chem.Phys. 111, 1823-1829(1999)
the QFF approximation:
K.Yagi, K.Hirao, T.Taketsugu, M.W.Schmidt, M.S.Gordon
J.Chem.Phys. 121, 1383-1389(2004)
the VDPT solver:
N.Matsunaga, G.M.Chaban, R.B.Gerber
J.Chem.Phys. 117, 3541-3547(2002)
solver for larger systems:
L.Pele, B.Brauer, R.B.Gerber
Theoret.Chem.Acc. 117, 69-72(2007)
use of internal coordinates, and thermochemistry
B.Njegic, M.S.Gordon
J.Chem.Phys. 125, 224102/1-12(2006)
applications of RUNTYP=VSCF:
G.M.Chaban, J.O.Jung, R.B.Gerber
J.Phys.Chem.A 104, 2772-2779(2000)
J.Lundell, G.M.Chaban, R.B.Gerber
Chem.Phys.Lett. 331, 308-316(2000)
K.Yagi, T.Taketsugu, K.Hirao, M.S.Gordon
J.Chem.Phys. 113, 1005-1017(2000)
G.M.Chaban, R.B.Gerber, K.C.Janda
J.Phys.Chem.A 105, 8323-8332(2001)
A.T.Kowal Spectrochimica Acta A 58, 1055-1067(2002)
G.M.Chaban, S.S.Xantheas, R.B.Gerber
J.Phys.Chem.A 107, 4952-4956(2003)
G.M.Chaban J.Phys.Chem.A 108, 4551-4556(2004)
Y.Miller, G.M.Chaban, R.B.Gerber
J.Phys.Chem.A 109, 6565-6574(2005)
Y.Miller, G.M.Chaban, R.B.Gerber
Chem.Phys. 313, 213-224(2005)
C.A.Brindle, G.M.Chaban, R.B.Gerber, K.C.Janda
Phys.Chem.Chem.Phys. 7, 945-954(2005)
G.M.Chaban, R.M.Gerber
Theoret.Chem.Acc. 120, 273-279(2008)
Raman spectrum -
A.Komornicki, J.W.McIver J.Chem.Phys. 70, 2014-2016(1979)
G.B.Bacskay, S.Saebo, P.R.Taylor
Chem.Phys. 90, 215-224(1984)
static polarizabilities:
H.A.Kurtz, J.J.P.Stewart, K.M.Dieter
J.Comput.Chem. 11, 82-87 (1990)
dynamic polarizabilities:
P.Korambath, H.A.Kurtz, in "Nonlinear Optical Materials",
ACS Symposium Series 628, S.P.Karna and A.T.Yeates, Eds.
pp 133-144, Washington DC, 1996.
nuclear derivatives of dynamic polarizabilities,
and dynamic Raman and hyper-Raman:
O.Quinet, B.Champagne J.Chem.Phys. 115, 6293-6299(2001)
O.Quinet, B.Champagne B.Kirtman
J.Comput.Chem. 22, 1920-1932(2001)
O.Quinet, B.Champagne J.Chem.Phys. 117, 2481-2488(2002)
O.Quinet, B.Kirtman, B.Champagne
J.Chem.Phys. 118, 505-513(2003)
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).
Dynamic Reaction Coordinate (DRC) -
J.J.P.Stewart, L.P.Davis, L.W.Burggraf,
J.Comput.Chem. 8, 1117-1123 (1987)
S.A.Maluendes, M.Dupuis, J.Chem.Phys. 93, 5902-5911(1990)
T.Taketsugu, M.S.Gordon, J.Phys.Chem. 99, 8462-8471(1995)
T.Taketsugu, M.S.Gordon, J.Phys.Chem. 99, 14597-604(1995)
T.Taketsugu, M.S.Gordon, J.Chem.Phys. 103, 10042-9(1995)
M.S.Gordon, G.Chaban, T.Taketsugu
J.Phys.Chem. 100, 11512-11525(1996)
T.Takata, T.Taketsugu, K.Hirao, M.S.Gordon
J.Chem.Phys. 109, 4281-4289(1998)
T.Taketsugu, T.Yanai, K.Hirao, M.S.Gordon
THEOCHEM 451, 163-177(1998)
Energy orbital localization -
C.Edmiston, K.Ruedenberg Rev.Mod.Phys. 35, 457-465(1963).
R.C.Raffenetti, K.Ruedenberg, C.L.Janssen, H.F.Schaefer,
Theoret.Chim.Acta 86, 149-165(1993)
Boys orbital localization -
S.F.Boys, "Quantum Science of Atoms, Molecules, and Solids"
P.O.Lowdin, Ed, Academic Press, NY, 1966, pp 253-262.
See the first paper on oriented localized orbitals if you
wish to know the true origin of "Boys localization"
Population orbital localization -
J.Pipek, P.Z.Mezey J.Chem.Phys. 90, 4916(1989).
Oriented localized orbitals -
J.Ivanic, G.M.Atchity, K.Ruedenberg
Theoret.Chem.Acc. 120, 281-294(2008)
J.Ivanic, K.Ruedenberg
Theoret.Chem.Acc. 120, 295-305(2008)
Valence Virtual Orbitals (VVOS) -
W.C.Lu, C.Z.Wang, M.W.Schmidt, L.Bytautas, K.M.Ho,
K.Ruedenberg
J.Chem.Phys. 120, 2629-2637 and 2638-2651(2004)
W.C.Lu, C.Z.Wang, T.L.Chan, K.Ruedenberg, K.M.Ho
Phys.Rev.B 70, 041101-1/4(2004)
Mulliken Population Analysis -
R.S.Mulliken J.Chem.Phys. 23, 1833-1840, 1841-1846,
2338-2342, 2343-2346(1955)
so called "Lowdin Population Analysis" -
This should be described as "a Mulliken population analysis
(ref M1-M4 above) based on symmetrically orthogonalized
orbitals (ref L)", where reference L is
P.-O.Lowdin Adv.Chem.Phys. 5, 185-199(1970)
Lowdin populations are not invariant to rotation if the
basis set used is Cartesian d,f,...:
I.Mayer, Chem.Phys.Lett. 393, 209-212(2004).
Bond orders and valences -
M.Giambiagi, M.Giambiagi, D.R.Grempel, C.D.Heymann
J.Chim.Phys. 72, 15-22(1975)
I.Mayer, Chem.Phys.Lett. 97,270-274(1983), 117,396(1985).
M.S.Giambiagi, M.Giambiagi, F.E.Jorge
Z.Naturforsch. 39a, 1259-73(1984)
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).
The same formula (apart from a factor of two) may also be
seen in equation 31 of the second of these papers (the bond
order formula in the 1st of these is not the same formula):
T.Okada, T.Fueno Bull.Chem.Soc.Japan 48, 2025-2032(1975)
T.Okada, T.Fueno Bull.Chem.Soc.Japan 49, 1524-1530(1976)
a review about bond orders:
I. Mayer, J.Comput.Chem. 28, 204-221(2007).
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 -
G.Chaban, M.W.Schmidt, M.S.Gordon
Theor.Chem.Acc. 97, 88-95(1997)
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)
Thermochemistry (RUNTYP=G3MP2) -
G3(MP2,CCSD(T)) is defined in
L.A.Curtiss, K.Ragavachari, P.C.Redfern, A.G.Baboul,
J.A.Pople Chem.Phys.Lett. 314, 101-107(1999)
based on various other G3 basis set/method papers:
L.A.Curtiss, P.C.Redfern, K.Raghavachari, V.Rassolov,
J.A.Pople J.Chem.Phys. 110, 4703-4709(1999)
L.A.Curtiss, P.C.Redfern, K.Raghavachari, V.Rassolov,
J.A.Pople J.Chem.Phys. 114, 9287-9295(2001)
L.A.Curtiss, P.C.Redfern, K.Raghavachari, V.Rassolov,
J.A.Pople J.Chem.Phys. 109,7764-7776(1998)
L.A.Curtiss, K.Ragavachari
Theoret.Chem.Acc. 108, 61-70(2002)
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)
"Matrix Eigenvector Methods" p. 95-113 in "Methods in
Computational Molecular Physics", edited by G.H.F.Diercksen
and S.Wilson, D.Reidel Publishing, Dordrecht, 1983.
M.L.Leininger, C.D.Sherrill, W.D.Allen, H.F.Schaefer,
J.Comput.Chem. 22, 1574-1589(2001)
RESC (Relativistic Elimination of Small Components) -
T.Nakajima, K.Hirao Chem.Phys.Lett. 302, 383-391(1999)
T.Nakajima, T.Suzumura, K.Hirao
Chem.Phys.Lett. 304, 271(1999)
D.G.Fedorov, T.Nakajima, K.Hirao
Chem.Phys.Lett. 335, 183-187(2001)
DK (Douglas-Kroll relativistic transformation) -
M.Douglas, N.M.Kroll Ann.Phys. 82, 89-155(1974)
B.A.Hess Phys.Rev. A33, 3742-3748(1986)
G.Jansen, B.A.Hess Phys.Rev. A39, 6016-6017(1989)
T.Nakajima, K.Hirao J.Chem.Phys. 113, 7786-7789(2000)
T.Nakajima, K.Hirao Chem.Phys.Lett. 329, 511-516(2000)
W.A.DeJong, R.J.Harrison, D.A.Dixon
J.Chem.Phys. 114, 48-53(2001)
A.Wolf, M.Reiher, B.A.Hess J.Chem.Phys. 117, 9215-26(2002)
T.Nakajima, K.Hirao J.Chem.Phys. 119, 4105-4111(2003)
(and see just below for DK1 during SOC)
IOTC (Infinite-Order Two-Component) relativy correction -
M.Barysz, A.J.Sadlej J.Chem.Phys. 116, 2696-2704(2002)
M.Barysz, Progress in Theoretical Chemistry and Physics,
Kluwer Academic Publishers, 349-397(2002)
D.Kedziera, M.Barysz, A.J.Sadlej
Struct.Chem. 15, 369-377(2004)
D.Kedziera, M.Barysz, J.Chem.Phys. 121, 6719-6727(2004)
M.Barysz, L.Mentel, J.Leszczynski
J.Chem.Phys. 130, 164114/1-7(2009)
LUT-IOTC (local unitary transformation IOTC relativity -
J.Seino, H.Nakai J.Chem.Phys. 136, 244101/1-13(2012)
J.Seino, H.Nakai J.Chem.Phys. 137, 144101/1-15(2012)
Y.Nakajima, J.Seino, H.Nakai
J.Chem.Phys. 139, 244107/1-13(2013)
J.Seino, H.Nakai Int.J.Quantum Chem. 115, 253-257(2014)
NESC (Normalized Elimination of Small Components) -
K.G.Dyall J.Comput.Chem. 23, 786-793(2002)
Spin-orbit coupling and transition moments ?
Many references can be found in the section on this topic
below.
GIAO NMR -
R.Ditchfield Mol.Phys. 27, 789-807(1974)
M.A.Freitag, B.Hillman, A.Agrawal, M.S.Gordon
J.Chem.Phys. 120, 1197-1202(2004)
Solvation models: EFP, SCRF, PCM, or COSMO.
All appropriate references are included in the sections on
these topics included below.
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.
MacMolPlt -
B.M.Bode, M.S.Gordon J.Mol.Graphics Mod. 16, 133-138(1998)
quantum chemistry parallelization in GAMESS -
for SCF, see 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)
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.
G.D.Fletcher, M.W.Schmidt, M.S.Gordon
Adv.Chem.Phys. 110, 267-294 (1999)
H.Umeda, S.Koseki, U.Nagashima, M.W.Schmidt
J.Comput.Chem. 22, 1243-1251 (2001)
C.H.Choi, K.Ruedenberg J.Comput.Chem. 22, 1484-1501(2001)
D.G.Fedorov, M.S.Gordon ACS Symp.Series 828, 1-22(2002)
H.Li, C.S.Pomelli, J.H.Jensen
Theoret.Chem.Acc. 109, 71-84(2003)
C.M.Aikens, M.S.Gordon J.Phys.Chem.A 108, 3103-3110(2004)
H.M.Netzloff, M.S.Gordon J.Comput.Chem. 25, 1926-1936(2004)
T.J.Dudley, R.M.Olson, M.W.Schmidt, M.S.Gordon
J.Comput.Chem. 27, 353-362(2006)
C.M.Aikens, G.D.Fletcher, M.W.Schmidt, M.S.Gordon
J.Chem.Phys. 124, 014107/1-14(2006)
Y.Alexeev, M.W.Schmidt, T.L.Windus, M.S.Gordon
J.Comput.Chem. 28, 1685-1694(2007).
R.M.Olson, J.L.Bentz, R.A.Kendall, M.W.Schmidt, M.S.Gordon
J.Comput.Theoret.Chem. 3, 1312-1328(2007)
J.L.Bentz, R.M.Olson, M.S.Gordon, M.W.Schmidt, R.A.Kendell
Comput.Phys.Commun., 176, 589-600 (2007).
G.D.Fletcher Mol.Phys. 105, 2971-2976(2007)
The Distributed Data Interface (DDI), which is the computer
science layer underneath the parallel quantum chemistry -
G.D.Fletcher, M.W.Schmidt, B.M.Bode, M.S.Gordon
Comput.Phys.Commun. 128, 190-200 (2000)
R.M.Olson, M.W.Schmidt, M.S.Gordon, A.P.Rendell
Proc. of Supercomputing 2003, IEEE Computer Society.
This does not exist on paper, but can be downloaded at
http://www.sc-conference.org/sc2003/tech_papers.php
D.G.Fedorov, R.M.Olson, K.Kitaura, M.S.Gordon, S.Koseki
J.Comput.Chem. 25, 872-880(2004).
created on 7/7/2017