-
1
-
-
0000462365
-
Estimating full configuration interaction limits from a Monte Carlo selection of the expansion space
-
Greer J. C. Estimating full configuration interaction limits from a Monte Carlo selection of the expansion space. J. Chem. Phys. 103:1995;1821.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 1821
-
-
Greer, J.C.1
-
2
-
-
0007076264
-
Consistent treatment of correlation effects in molecular dissociation studies using randomly chosen configurations
-
Greer J. C. Consistent treatment of correlation effects in molecular dissociation studies using randomly chosen configurations. J. Chem. Phys. 103:1995;7996.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 7996
-
-
Greer, J.C.1
-
3
-
-
0039769546
-
A new approach to configuration interaction calculations on parallel computers
-
Greer J., Mullally D. A new approach to configuration interaction calculations on parallel computers. SIAM News. 30:1997;12-13.
-
(1997)
SIAM News
, vol.30
, pp. 12-13
-
-
Greer, J.1
Mullally, D.2
-
4
-
-
24544432103
-
Quantum theory of many-particle systems. I. Physical interpretation by means of density matrices, natural spin-orbitals, and the convergence problems in the method of configuration interaction
-
Löwdin P.-O. Quantum theory of many-particle systems. I. Physical interpretation by means of density matrices, natural spin-orbitals, and the convergence problems in the method of configuration interaction. Phys. Rev. 97:1955;1474.
-
(1955)
Phys. Rev.
, vol.97
, pp. 1474
-
-
Löwdin, P.-O.1
-
9
-
-
0001249520
-
Multi-root configuration interaction calculations
-
Handy N. C. Multi-root configuration interaction calculations. Chem. Phys. Lett. 74:1980;280.
-
(1980)
Chem. Phys. Lett.
, vol.74
, pp. 280
-
-
Handy, N.C.1
-
10
-
-
0001741240
-
Configuration interaction in orbital theories
-
Nesbet R. K. Configuration interaction in orbital theories. Proc. R. Soc. London A. 230:1955;312.
-
(1955)
Proc. R. Soc. London a
, vol.230
, pp. 312
-
-
Nesbet, R.K.1
-
11
-
-
33645918222
-
Studies in configuration interaction: The first-row diatomic hydrides
-
Bender C. F., Davidson E. R. Studies in configuration interaction: The first-row diatomic hydrides. Phys. Rev. 183:1969;23.
-
(1969)
Phys. Rev.
, vol.183
, pp. 23
-
-
Bender, C.F.1
Davidson, E.R.2
-
12
-
-
0000731073
-
Approximating full configuration interaction with selected configuration interaction and perturbation theory
-
Harrison R. J. Approximating full configuration interaction with selected configuration interaction and perturbation theory. J. Chem. Phys. 94:1991;5021.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 5021
-
-
Harrison, R.J.1
-
13
-
-
36849118596
-
Algorithm for diagonalization of large matrices
-
Nesbet R. K. Algorithm for diagonalization of large matrices. J. Chem. Phys. 43:1965;311.
-
(1965)
J. Chem. Phys.
, vol.43
, pp. 311
-
-
Nesbet, R.K.1
-
14
-
-
5344230920
-
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
-
Davidson E. R. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices. J. Comput. Phys. 17:1975;87.
-
(1975)
J. Comput. Phys.
, vol.17
, pp. 87
-
-
Davidson, E.R.1
-
15
-
-
0000094594
-
An iteration method for the solution of the eigenvalue problem of linear and differential operators
-
Lanczos C. An iteration method for the solution of the eigenvalue problem of linear and differential operators. J. Res. Nat. Bur. Stand. 45:1950;255.
-
(1950)
J. Res. Nat. Bur. Stand.
, vol.45
, pp. 255
-
-
Lanczos, C.1
-
16
-
-
85190165557
-
-
Theoretical Chemistry Group, Argonne National Laboratory
-
Theoretical Chemistry Group, Argonne National Laboratory, COLUMBUS Program System Documentation.
-
COLUMBUS Program System Documentation
-
-
-
17
-
-
0001496095
-
A new method for large scale-scale CI calculations
-
Roos B. A new method for large scale-scale CI calculations. Chem. Phys. Lett. 15:1972;153.
-
(1972)
Chem. Phys. Lett.
, vol.15
, pp. 153
-
-
Roos, B.1
-
18
-
-
0000411156
-
The direct configuration interaction method from molecular integrals
-
Roos B. O., Siegbahn P. E. M. The direct configuration interaction method from molecular integrals. Modern Theoretical Chemistry. 3:1977;277.
-
(1977)
Modern Theoretical Chemistry
, vol.3
, pp. 277
-
-
Roos, B.O.1
Siegbahn, P.E.M.2
-
19
-
-
28944448300
-
Gaussian basis functions for use in molecular calculations. I. Contraction of (9s5p) atomic basis sets for first row atoms
-
Dunning T. H. Gaussian basis functions for use in molecular calculations. I. Contraction of (9s5p) atomic basis sets for first row atoms. J. Chem. Phys. 53:1970;2823.
-
(1970)
J. Chem. Phys.
, vol.53
, pp. 2823
-
-
Dunning, T.H.1
-
21
-
-
36149026675
-
The theory of complex spectra
-
Slater J. C. The theory of complex spectra. Phys. Rev. 34:1929;1293.
-
(1929)
Phys. Rev.
, vol.34
, pp. 1293
-
-
Slater, J.C.1
-
22
-
-
0001695987
-
The theory of complex spectra
-
Condon E. U. The theory of complex spectra. Phys. Rev. 36:1930;1121.
-
(1930)
Phys. Rev.
, vol.36
, pp. 1121
-
-
Condon, E.U.1
-
23
-
-
84990642394
-
A progress report on the status of the COLUMBUS MRCI program system
-
Shepard R., Shavitt I., Pitzer R. M., Comeau D. C., Pepper M., Lischka H., Szalay P. G., Ahlrichs R., Brown F. B., Zhao J. A progress report on the status of the COLUMBUS MRCI program system. Int. J. Quant. Chem. Symp. 22:1988;149.
-
(1988)
Int. J. Quant. Chem. Symp.
, vol.22
, pp. 149
-
-
Shepard, R.1
Shavitt, I.2
Pitzer, R.M.3
Comeau, D.C.4
Pepper, M.5
Lischka, H.6
Szalay, P.G.7
Ahlrichs, R.8
Brown, F.B.9
Zhao, J.10
-
24
-
-
0001198991
-
The method of configuration interaction
-
H. F. Schaefer, III, Plenum, New York
-
I. Shavitt, The method of configuration interaction, Modern Theoretical Chemistry, H. F. Schaefer, III, Plenum, New York, 1977, 3, 277.
-
(1977)
Modern Theoretical Chemistry
, vol.3
, pp. 277
-
-
Shavitt, I.1
-
25
-
-
0039769547
-
Strategies for obtaining the maximum performance from current supercomputers
-
Taylor P. R., Bauschlicher C. W. Jr. Strategies for obtaining the maximum performance from current supercomputers. Theor. Chim. Acta. 71:1987;105.
-
(1987)
Theor. Chim. Acta
, vol.71
, pp. 105
-
-
Taylor, P.R.1
Bauschlicher C.W., Jr.2
-
26
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular correlations. I. The atoms boron through neon and hydrogen
-
Dunning T. H. Jr. Gaussian basis sets for use in correlated molecular correlations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90:1989;1007.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning T.H., Jr.1
-
27
-
-
0000561826
-
Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics
-
Peterson K. A., Kendall R. A., Dunning T. H. Jr. Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics. J. Chem. Phys. 99:1993;9790.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 9790
-
-
Peterson, K.A.1
Kendall, R.A.2
Dunning T.H., Jr.3
-
28
-
-
0000280347
-
A new direct CI method for large CI expansions in a small orbital space
-
Siegbahn P. E. M. A new direct CI method for large CI expansions in a small orbital space. Chem. Phys. Lett. 109:1984;417.
-
(1984)
Chem. Phys. Lett.
, vol.109
, pp. 417
-
-
Siegbahn, P.E.M.1
-
29
-
-
0005079653
-
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
-
Olsen J., Roos B. O., Jørgensen P., Jensen H. J. A. Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces. J. Chem. Phys. 89:1988;2185.
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 2185
-
-
Olsen, J.1
Roos, B.O.2
Jørgensen, P.3
Jensen, H.J.A.4
-
30
-
-
0007086903
-
A parallel implementation of the COLUMBUS multireference configuration interaction program
-
Schüler M., Kovar T., Lischka H., Shepard R., Harrison R. J. A parallel implementation of the COLUMBUS multireference configuration interaction program. Theor. Chim. Acta. 84:1993;489.
-
(1993)
Theor. Chim. Acta
, vol.84
, pp. 489
-
-
Schüler, M.1
Kovar, T.2
Lischka, H.3
Shepard, R.4
Harrison, R.J.5
-
31
-
-
85060036181
-
Validity of the single-processor approach to achieving large computing facilities
-
Amdahl G. M. Validity of the single-processor approach to achieving large computing facilities. AFIPS Conference Proceedings, Vol. 30, Atlantic City, NJ, Apr. 18-20. 1967;483.
-
(1967)
AFIPS Conference Proceedings, Vol. 30, Atlantic City, NJ, Apr. 18-20
, pp. 483
-
-
Amdahl, G.M.1
-
32
-
-
36749105199
-
Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems
-
Paldus J. Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems. J. Chem. Phys. 61:1974;5321.
-
(1974)
J. Chem. Phys.
, vol.61
, pp. 5321
-
-
Paldus, J.1
-
34
-
-
36149012221
-
Quantum theory of many-particle systems. III. Extension of the Hartree-Fock scheme to include degenerate systems and correlation effects
-
Löwdin P.-O. Quantum theory of many-particle systems. III. Extension of the Hartree-Fock scheme to include degenerate systems and correlation effects. Phys. Rev. 97:1955;1509.
-
(1955)
Phys. Rev.
, vol.97
, pp. 1509
-
-
Löwdin, P.-O.1
-
35
-
-
0007131098
-
Open-shell orthogonal molecular orbital theory
-
Harris F. E. Open-shell orthogonal molecular orbital theory. J. Chem. Phys. 46:1967;2769.
-
(1967)
J. Chem. Phys.
, vol.46
, pp. 2769
-
-
Harris, F.E.1
-
36
-
-
0000965806
-
Correlation problem in many-electron quantum mechanics. I. Review of some different approaches and discussion of some current ideas
-
Löwdin P.-O. Correlation problem in many-electron quantum mechanics. I. Review of some different approaches and discussion of some current ideas. Adv. Chem. Phys. 2:1959;207.
-
(1959)
Adv. Chem. Phys.
, vol.2
, pp. 207
-
-
Löwdin, P.-O.1
-
37
-
-
84913701126
-
-
S. Flügge, Springer-Verlag, Berlin
-
M. Kotani, K. Ohno, K. Kayama, Encyclopedia of Physics, S. Flügge, Springer-Verlag, Berlin, 1961, 37/2, 1.
-
(1961)
Encyclopedia of Physics
, vol.37
, Issue.2
, pp. 1
-
-
Kotani, M.1
Ohno, K.2
Kayama, K.3
-
40
-
-
84926780935
-
Quantum theory of the cohesive properties of solids
-
Löwdin P.-O. Quantum theory of the cohesive properties of solids. Adv. Phys. 5:1956;1.
-
(1956)
Adv. Phys.
, vol.5
, pp. 1
-
-
Löwdin, P.-O.1
-
41
-
-
0040361680
-
Exact eigenfunctions of angular momentum by rotational projection
-
Percus J. K., Rotenberg A. Exact eigenfunctions of angular momentum by rotational projection. J. Math. Phys. 3:1962;928.
-
(1962)
J. Math. Phys.
, vol.3
, pp. 928
-
-
Percus, J.K.1
Rotenberg, A.2
-
42
-
-
0000367850
-
Spin-component analysis of single-determinant wavefunctions
-
Sasaki F., Ohno K. Spin-component analysis of single-determinant wavefunctions. J. Math. Phys. 4:1963;1140.
-
(1963)
J. Math. Phys.
, vol.4
, pp. 1140
-
-
Sasaki, F.1
Ohno, K.2
-
43
-
-
0039177106
-
Projection of exact spin eigenfunctions
-
Smith V. H. Jr., Harris F. E. Projection of exact spin eigenfunctions. J. Math. Phys. 10:1969;771.
-
(1969)
J. Math. Phys.
, vol.10
, pp. 771
-
-
Smith V.H., Jr.1
Harris, F.E.2
-
44
-
-
0040361679
-
Table of Sanibel (spin projection) coefficients
-
Manne R. Table of Sanibel (spin projection) coefficients. Theor. Chim. Acta. 6:1966;116.
-
(1966)
Theor. Chim. Acta
, vol.6
, pp. 116
-
-
Manne, R.1
-
45
-
-
0007072630
-
Construction of spin-projected matrix elements
-
D. W. SmithW. B. McRae, Wiley, New York
-
F. E. Harris, Construction of spin-projected matrix elements, Energy, Structure and Reactivity, D. W. SmithW. B. McRae, Wiley, New York, 1973, 112.
-
(1973)
Energy, Structure and Reactivity
, pp. 112
-
-
Harris, F.E.1
-
46
-
-
0001744481
-
Angular momentum wavefunctions constructed by projector operators
-
Löwdin P.-O. Angular momentum wavefunctions constructed by projector operators. Rev. Mod. Phys. 36:1964;966.
-
(1964)
Rev. Mod. Phys.
, vol.36
, pp. 966
-
-
Löwdin, P.-O.1
|