References and Tables

1

C. C. J. Roothaan, Revs. Modern Phys. 23, 69 (1951).

2

C. C. J. Roothaan, Revs. Modern Phys. 32, 179 (1960).

3

C. C. J. Roothaan, L. M. Sachs, and A. W. Weiss, Revs. Modern Phys. 32, 186 (1960).

4

C. C. J. Roothaan and P. S. Bagus, Meth. Comp. Phys. 2, 1 (1963).

5

B. J. Ransil, Revs. Modern Phys. 32, 245 (1960).

6

A. C. Wahl, J. Chem. Phys. 41, 2600 (1964).

7

A. D. McLean and M. Yoshimine, IBM J. Res. Develop. Suppl. 12 (1967).

8

I. G. Csizmadia, M. C. Harrison, J. W. Moskowitz, and B. T. Sutcliffe, Theor. Chim. Acta 6, 191 (1966).

9

E. Clementi and D. R. Davis, J. Comput. Phys. 1, 223 (1966).

10

T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).

11

SCFPQ and its predecessors were written, modified, and enhanced by a large number of authors at a number of national laboratories and universities, as described in the documentation file with the COLUMBUS programs. See A. C. Wahl, P. J. Bertoncini, K. Kaiser, and R. H. Land, Argonne Nat. Lab. Rep. ANL-7271 (1968) and H. L. Hsu, E. R. Davidson, and R. M. Pitzer, J. Chem. Phys. 65, 609 (1976).

12

R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, and J. G. Zhao, Int. J. Quantum Chem., Quantum Chem. Symp. 22, 149 (1988).

13

R. M. Pitzer, J. Chem. Phys. 58, 3111 (1973).

14

See Ref. [4] for a generalization of integral definitions.

15

See P. S. Bagus, IBM Research RJ 1077 (1972), for a generalization involving additional open-shell density matrices.

16

G. Racah, Phys. Rev. 63, 367 (1943).

17

W. J. Hunt and W. A. Goddard, Chem. Phys. Lett. 3, 414 (1969).

Case I II III IV

Spin (S) 0 0 -1

2 1

0 2 2 1

Seniority 0 1

Config. Term Case Seniority

1 II, IV 1 1

1 1 II 1 1

III 2

V 2

1 4 I 0 3

0 -1 IV 3

V 3

1 II 1 2

III 2

V 2

1 I 0 3

II 1 1

1 1 II 1 1

III 4

0 -1 IV 5

III 4

II 1 1

Config. Term Case Seniority

1 II, IV 1 1

1 1 II, III 1 1

0 -1 IV 2

1 V 2 1

1 3 I 0 2

II, III 1 1

1 1 II, III 1 1

0 -1 IV 2

1 V 2 1

1 3 I 0 2

II, III 1 1

Config. Term -1 -1 3 -1 2 0 0 -1 1 1 1 0 0 -1 3 -1 -1 -1

Config. Term -1 -1 3 -1 2 0 0 1 -1 3 -1 2 0 0 1 -1 1

Config. Term -1 3 -1 3 -1 -1 1 1

Config. Term Case Seniority

1 1 II 1 1

III 2

V 2 2

1 4 I 0 3

0 -1 IV 3

V 3 2

1 II 1 2

III 2

V 3 2

1 I 0 3

II 1 1

1 1 II, III 1 1

0 -1 IV 2

1 V 2 1

1 3 I 0 2

II, III 1 1

At. Config. At. Term Mol. Config. Mol. Term - - (-) - - (-1) -1 -1 -1 - - (-) - -