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5
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84990631437
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ACES II uses modified versions of the MOLECULE vectorized GAUSSIAN integral program and the ABACUS program for evaluation of integral derivatives. The authors of these programs are:, (MOLECULE)
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Almlöf, J.1
Taylor, P.R.2
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8
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84990637561
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ACES, a program system for ab initio electronic structure calculations, authored by
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Bartlett, R.J.1
Purvis, G.D.2
Bernholdt, D.E.3
Cole, S.J.4
Fitzgerald, G.B.5
Harrison, R.J.6
Laidig, W.D.7
Lee, Y.S.8
Magers, D.H.9
Meissner, L.10
Rittby, M.11
Salter, E.A.12
Sekino, H.13
Sosa, C.14
Stanton, J.F.15
Trucks, G.W.16
Watts, J.D.17
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19
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26444507215
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The literature on analytic gradients in MBPT/CC methods is far too extensive to list here. The implementation of these methods in ACES it mostly follows the general Mart/CC gradient formalism presented by
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(1989)
J. Chem. Phys.
, vol.90
, pp. 1752
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Salter, E.A.1
Trucks, G.W.2
Bartlett, R.J.3
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20
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0042691249
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The detailed spin‐orbital equations used in the implementation as well as the computational strategy are described in Ref. [6]. These articles also give the original literature references for most of the methods which are implemented in ACES II. Exceptions are as follows
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(1991)
J. Chem. Phys.
, vol.94
, pp. 442
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Scuseria, G.1
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30
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0011740672
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P. Jørgensen, J. Simons, Reidel, Dordrecht
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(1986)
Geometrical Derivatives of Energy Surfaces and Molecular Properties
, pp. 179
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Handy, N.C.1
Amos, R.D.2
Gaw, J.F.3
Rice, J.E.4
Simandiras, E.D.5
Lee, T.J.6
Harrison, R.J.7
Laidig, W.D.8
Fitzgerald, G.B.9
Bartlett, R.J.10
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35
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84990693262
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Property calculations utilize the PROPS integral program, which was originally part of the POLYATOM program. The version used in ACES n is a slightly modified version of PROPS which has been interfaced to the MOLECULE‐SWEDEN package by
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Taylor, P.R.1
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40
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84990699346
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Excellent reviews of the Fock‐space coupled‐cluster method may be found in Theoret. Chim. Acta, 6(4)
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(1992)
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59
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0004135467
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North‐Holland, Amsterdam
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(1971)
ESCA Applied to Free Molecules
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Siegbahn, K.1
Nordling, C.2
Johansson, G.3
Hedman, J.4
Heden, P.F.5
Hamrin, K.6
Gelius, U.7
Bergmark, T.8
Werme, L.O.9
Manne, R.10
Baer, Y.11
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