Bibliography

1

M. Dupuis and H.F. King, Int. J. Quant. Chem. 11 (1977) 613, doi:10.1002/qua.560110408; M. Dupuis and H.F. King, J. Chem. Phys 68 (1978) 3998, doi:10.1063/1.436313; H.F. King and M. Dupuis, J. Comp. Phys. 21 (1976) 144, doi:10.1016/0021-9991(76)90008-5; M. Dupuis, J. Rys and H.F. King, J. Chem. Phys. 65 (1976) 111, doi:10.1063/1.432807.

2

W.J. Hehre, W.A. Lathan, R. Ditchfield, M.D. Newton and J.A. Pople, GAUSSIAN-70, Prog. No. 236, QCPE, Indiana University (1973); J.S. Binkley, R.A. Whiteside, R. Krishnan, R.Seeger, D.J. DeFrees, H.B. Schlegel, S.Topiol, L.R. Kahn and J.A. Pople, GAUSSIAN80, QCPE 13 (1980) 406.

3

See for example, Carnegie-Mellon Quantum Chemistry Archive, 2nd edn., R.A. Whiteside, M.J. Frisch, J.S. Binkley, D.J. DeFrees, H.B. Schlegel, K. Raghavachari and J.A. Pople (1981), which contains approximately 3500 SCF structures.

4

J.S. Binkley, J.A. Pople and W.J. Hehre, J. Am. Chem. Soc., 102 (1980) 939, doi:10.1021/ja00523a008; M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, J. Am. Chem. Soc., 104 (1982) 2797, doi:10.1021/ja00374a017; M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80 (1984) 3265, doi:10.1063/1.447079, and references cited therein; K.D. Dobbs and W.J. Hehre, J. Comp. Chem. 7 (1986) 359-378, doi:10.1002/jcc.540070313; ibid 8 (1987) 861-879, doi:10.1002/jcc.540080614, 880-893, doi:10.1002/jcc.540080615.

5

F.W. Bobrowicz and W.A. Goddard, in `Modern Theoretical Chemistry', Vol. 3, ed. H.F. Schaefer, Plenum, New York (1977) 79.

6

P.J. Hay and W.R. Wadt, J. Chem. Phys. 82 (1985) 270 doi:10.1063/1.448799, 284 doi:10.1063/1.448800, 299 doi:10.1063/1.448975.

7

Ph. Durand and J.-C. Berthelat, Theoret. Chim. Acta, 38 (1975) 283, doi:10.1007/BF00963468.

8

W.J. Stevens, H. Basch and M. Krauss, J. Chem. Phys. 81 (1984) 6026, doi:10.1063/1.447604.

9

W.J. Stevens, P.G. Jasien, M. Krauss, and H. Basch, Can. J. Chem. 70 (1992) 612, doi:10.1139/v92-085.

10

T.R. Cundari and W.J. Stevens, J. Chem. Phys. 98 (1993) 5555, doi:10.1063/1.464902.

11

(H) - T.H.Dunning, Jr. and P.J. Hay, Methods of Electronic Structure Theory, Vol. 3, H. F. Schaefer III, Ed. Plenum Press (1977); (Li-Ne, Na-Ar) - L. F. Pacios and P. A. Christiansen, J. Chem. Phys. 82 (1985) 2664, doi:10.1063/1.448263; (K-Ca, Sc-Zn, Ga-Kr) - M. M. Hurley et al. J. Chem. Phys. 84 (1986) 6840, doi:10.1063/1.450689; (Rb-Sr,Y-Cd, In) - L. A. LaJohn et al. J. Chem. Phys., 87 (1987) 2812, doi:10.1063/1.453069; (Xe) - M. M. Hurley et al., J. Chem. Phys. 84 (1986) 6840, doi:10.1063/1.450689; (Cs, La, Hf-Hg, Tl-Rn) - R.B. Ross, W.C. Ermler, P.A. Christiansen et al. J. Chem. Phys. 93 (1990) 6654, doi:10.1063/1.458934, erratum: doi:10.1063/1.468517; (Ba, Ce-Lu) - R.B. Ross, W.C. Ermler, S. Das, To be published; (Fr-Ra, Ac-Pu) - W.C. Ermler, R.B. Ross, P.A. Christiansen, Int. J. Quant. Chem 40 (1991) 829.

12

(Sc - Co, Cu-Zn) - M.M. Hurley et al., J. Chem. Phys., 84 (1986) 6840, doi:10.1063/1.450689; (Ni, Y-Cd) - L.A. LaJohn et al., J. Chem. Phys., 87 (1987) 2812, doi:10.1063/1.453069; (La, Hf-Hg, Tl-Tn) - R.B. Ross, W.C. Ermler, P.A. Christiansen et al. J. Chem. Phys. 93 (1990) 6654, doi:10.1063/1.458934, erratum: doi:10.1063/1.468517.

13

(Li - Be, Na) - P. Fuentealba, H. Preuss, H. Stoll, L. v. Szentpaly, Chem. Phys. Lett. 89 (1982) 418, doi:10.1016/0009-2614(82)80012-2; (B-Ne) - A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80 (1993) 1431, doi:10.1080/00268979400100024; (Mg) - P. Fuentealba, L. v. Szentpaly, H. Preuss, H. Stoll, J. Phys. B 18 1287 (1985); (Al) - G. Igel-Mann, H. Stoll, H. Preuss, Mol. Phys. 65 (1988) 1321, doi:10.1080/00268978800101811; (Hg-Rn) - W. Küchle, M. Dolg, H. Stoll, H. Preuss, Mol. Phys. 74 1245 (1991), doi:10.1080/00268979100102941; (Ac-Lr) W. Küchle, to be published

14

(K) - A. Bergner, M. Dolg, W. Küchle, H. Stoll, H. Preuss, Mol. Phys. 80 (1993) 1431, doi:10.1080/00268979400100024; (Ca) - M. Kaupp, P. v. R. Schleyer, H. Stoll, H. Preuss, J. Chem. Phys. 94 (1991) 1360, doi:10.1063/1.459993; (Rf - Db) - M. Dolg, H. Stoll, H. Preuss, R.M. Pitzer, J. Phys. Chem. 97 (1993) 5852, doi:10.1021/j100124a012.

15

P.J. Knowles and H.J. Werner, Chem. Phys. Lett. 115 (1985) 259, doi:10.1016/0009-2614(85)80025-7.

16

B. Jonsson, B.O. Roos, P.R. Taylor and P.E.M. Siegbahn, J. Chem. Phys. 74 (1981) 4566, doi:10.1063/1.441645; B.O. Roos, P. Linse, P.E.M. Siegbahn and M.R.A. Blomberg, Chem. Phys. 66 (1982) 197, doi:10.1016/0301-0104(82)88019-1; P.J. Knowles, G.J. Sexton and N.C. Handy, Chem. Phys. 72 (1982) 337, doi:10.1016/0301-0104(82)85131-8: The original CASSCF module, as developed by Dr. P.J. Knowles was incorporated into GAMESS in April 1983.

17

A.D. Becke, Physical Reviews A38 (1988) 3098.

18

C. Lee, W. Yang, and R.G. Parr, Physical Reviews B37 (1988) 785-789.

19

M. E.Mura, and P.J. Knowles, J. Chem. Phys. 104 (1996) 9848-9858, doi:10.1063/1.471749.

20

C.W. Murray, N.C. Handy, and G.J. Laming, Mol. Phys. 78 (1993) 997, doi10.1080/00268979300100651.

21

R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257 (1996) 213-223, doi:10.1016/0009-2614(96)00600-8.

22

A. D. Becke, J. Chem. Phys. 98 (1993) 5648, doi:10.1063/1.464913.

23

S.J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58 (1980) 1200, doi:10.1139/p80-159.

24

J.P. Perdew, Physical Review B33 (1986) 8822-8824.

25

A.D. Becke, J. Chem. Phys. 107 (1997) 8554, doi:10.1063/1.475007.

26

F.A. Hamprecht, A.J. Cohen, D.J. Tozer, and N.C. Handy, J. Chem. Phys. 109 (1998) 6264-6271, doi:10.1063/1.477267.

27

P.J. Wilson, T.J. Bradley, and D.J. Tozer, J. Chem. Phys. 115 (2001) 9233-9242, doi:10.1063/1.1412605.

28

B.I. Dunlap, J.W.D. Connolly, and J.R. Sabin, On some approximations in applications of X$\alpha$ theory, J. Chem. Phys. 71 (1979) 3396-3402, doi:10.1063/1.438728.

29

N. Godbout, D. R. Salahub, J. Andzelm and E. Wimmer, Can. J. Chem. 70, (1992) 560, doi:10.1139/v92-079.

30

K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs, Chem. Phys. Lett. 240 (1995) 283, doi:10.1016/0009-2614(95)00621-A; K. Eichkorn, F. Weigend, O. Treutler and R. Ahlrichs, Theor. Chim. Acta 97 (1997) 119, doi:10.1007/s002140050244.

31

J.M. Foster and S.F. Boys, Rev. Mod. Phys. 32 (1960) 300, doi:10.1103/RevModPhys.32.300; J. Pipek and P.G. Mezey, J. Chem. Phys. 90 (1989) 4916, doi:10.1063/1.456588.

32

A.J. Stone, Chem. Phys. Lett. 83 (1983) 233, doi:10.1016/0009-2614(81)85452-8.

33

T. Amos and L.C. Snyder, J. Chem. Phys. 41 (1964) 1773, doi:10.1063/1.1726157.

34

D. Moncrieff and V.R. Saunders, ATMOL-Introduction Notes, UMRCC, May, 1986; Cyber-205 Note Number 32, UMRCC, September, 1985; V.R. Saunders and M.F. Guest, ATMOL3 Part 9, RL-76-106 (1976); M.F. Guest and V.R. Saunders, Mol. Phys. 28 (1974) 819, doi:10.1080/00268977400102171.

35

C.J. Cerjan and W.H. Miller, J. Chem. Phys. 75 (1981) 2800, doi:10.1063/1.442352.

36

S. Bell and J.S. Crighton, J. Chem. Phys. 80 (1984) 2464, doi:10.1063/1.446996.

37

J. Simons, P. Jorgensen, H. Taylor and J. Ozment, J. Phys. Chem. 87 (1983) 2745, doi:10.1021/j100238a013: A. Banerjee, N. Adams, J. Simons and R. Shepard, J. Phys. Chem. 89 (1985) 52, doi:10.1021/j100247a015.

38

J. Baker, J. Comp. Chem. 7 (1986) 385, doi:10.1002/jcc.540070402.

39

R.J. Buenker in `Proc. of the Workshop on Quantum Chemistry and Molecular Physics', Wollongong, Australia (1980); R.J. Buenker in `Studies in Physical and Theoretical Chemistry', 21 (1982) 17.

40

S. Zarrabian and R.J. Harrison, Chem. Phys. Lett. 81 (1989) 393, doi:10.1016/0009-2614(89)87358-0.

41

T.J. Lee, J.E. Rice and A.P. Rendell, The TITAN Set of Electronic Structure Programs, 1991,

42

T.J. Lee and J.E. Rice, Chem. Phys. Lett. 150 (1988) 406, doi:10.1016/0009-2614(88)80427-5.

43

G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice and H.F. Schaefer, J. Chem. Phys. 86 (1987) 2881, doi:10.1063/1.452039.

44

T.J. Lee, A.P. Rendell and P.R. Taylor, J. Phys. Chem.94 (1990) 5463, doi:10.1021/j100377a008.

45

A.P. Rendell, T.J. Lee and A. Komornicki, Chem. Phys. Lett, 178 (1991) 462, doi:10.1016/0009-2614(91)87003-T.

46

L.S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36 (1977) 205.

47

J. Schirmer and L.S. Cederbaum, J. Phys. B11 (1978) 1889, doi:10.1088/0022-3700/11/11/006.

48

C. Fuchs, V. Bonacic-Koutecký and J. Koutecký, J. Chem. Phys. 98 (1993) 3121, doi:10.1063/1.464086.

49

H.J.J. van Dam, J.H. van Lenthe, and P. Pulay, Mol. Phys. 93 (1998) 431, doi:10.1080/002689798169122.

50

H.-J. Werner, Mol. Phys. 89 (1996) 645, doi:10.1080/002689796173967.

51

K. Andersson, P.-Å. Malmqvist, and B.O. Roos, J. Chem. Phys. 96 (1992) 1218, doi:10.1063/1.462209.

52

K. Wolinski, H.L. Sellers, and P. Pulay, Chem. Phys. Lett. 140 (1987) 225, doi:10.1016/0009-2614(87)80448-7.

53

S. Faas, J.G. Snijders, J.H. van Lenthe, E. van Lenthe, and E.J. Baerends, Chem. Phys. Lett. 246 (1995) 632, doi:10.1016/0009-2614(95)01156-0.