Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll approximation: II. Groups Ia and IIa

Theoretical Chemistry Accounts

Volumn 96, Issue 3, 1997, Pages 166-175

  Miadoková, Ingrid ^a   Kellö, Vladimir ^a   Sadlej, Andrzej J ^b  

^a Physics and Informatics   (Slovakia)

^b LUND UNIVERSITY   (Sweden)

Author keywords

Douglas Kroll approximation; Ionization potentials of group Ia and IIa metals; Polarized basis sets; Relativistic effects

Indexed keywords

EID: 0031490542     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050219     Document Type: Article

References (94)

1. Sadlej AJ (1988) Coll Czech Chem Commun 53:1995
2. Sadlej AJ (1991) Theor Chim Acta 79:123
3. Sadlej AJ, Urban M (1991) J Mol Struct (Theochem) 234:147
4. Sadlej AJ (1991) Theor Chim Acta 81:45
5. Sadlej AJ (1991) Theor Chim Acta 81:339
6. Kellö V, Sadlej AJ (1992) Theor Chim Acta 83:351
7. Neogrády P, Kellö V, Urban M, Sadlej AJ (1996) Theor Chim Acta, 93:101
8. Kellö V, Sadlej AJ (1995) Theor Chim Acta 91:353
9. Sadlej AJ (1977) Chem Phys Lett 47:50; Sadlej AJ (1978) Acta Phys Polon 53A:297
10. Sadlej AJ (1977) Chem Phys Lett 47:50; Sadlej AJ (1978) Acta Phys Polon 53A:297
11. Roos BO, Sadlej AJ (1985) Chem Phys 94:43
12. Almlöf J, Taylor PR (1987) J Chem Phys 86:4070
13. Widmark P-O, Malmquist P-Å, Roos BO (1990) Theor Chim Acta 77:291; Widmark P-O, Person JB, Roos BO (1990) Theor Chim Acta 79:419
14. Widmark P-O, Malmquist P-Å, Roos BO (1990) Theor Chim Acta 77:291; Widmark P-O, Person JB, Roos BO (1990) Theor Chim Acta 79:419
15. Dunning Jr TH (1989) J Chem Phys 90:1007; Woon DE, Dunning Jr TH (1993) J Chem Phys 98:1358; Woon DE, Dunning Jr TH (1994) J Chem Phys 100:2975
16. Dunning Jr TH (1989) J Chem Phys 90:1007; Woon DE, Dunning Jr TH (1993) J Chem Phys 98:1358; Woon DE, Dunning Jr TH (1994) J Chem Phys 100:2975
17. Dunning Jr TH (1989) J Chem Phys 90:1007; Woon DE, Dunning Jr TH (1993) J Chem Phys 98:1358; Woon DE, Dunning Jr TH (1994) J Chem Phys 100:2975
18. Kellö V. Sadlej AJ (1990) J Chem Phys 93:8122
19. Sadlej AJ, Urban M (1991) Chem Phys Lett 176:293
20. Cowan RD, Griffin DC (1976) J Opt Soc Am 66:1010
21. Moss RE (1973) Advanced molecular quantum mechanics. Chapman and Hall, London
22. Morrison JD, Moss RE (1980) Mol Phys 41:491; Gestesy S, Grosse H, Thaller B (1982) Phys Lett B116:155
23. Morrison JD, Moss RE (1980) Mol Phys 41:491; Gestesy S, Grosse H, Thaller B (1982) Phys Lett B116:155
24. van Lenthe E, van Leeuwen R, Baerends EJ, Snijders JG (1994) In: Broer R, Aerts PJC, Bagus P (eds) New challenges in computational quantum chemistry. Proceedings of the Symposium in honor of W. C. Nieuwpoort. Groningen University Press, Groningen p 93, and references therein van Lenthe E, van Leeuwen R, Baerends, Snijders JG (1996) Int J Quantum Chem 57, 281
25. van Lenthe E, van Leeuwen R, Baerends EJ, Snijders JG (1994) In: Broer R, Aerts PJC, Bagus P (eds) New challenges in computational quantum chemistry. Proceedings of the Symposium in honor of W. C. Nieuwpoort. Groningen University Press, Groningen p 93, and references therein van Lenthe E, van Leeuwen R, Baerends, Snijders JG (1996) Int J Quantum Chem 57, 281
26. Rutkowski A (1986) J Phys B19:141; Rutkowski A, Schwarz WHE (1990) Theor Chim Acta 76:391
27. Rutkowski A (1986) J Phys B19:141; Rutkowski A, Schwarz WHE (1990) Theor Chim Acta 76:391
28. Kutzelnigg W (1989) Z Phys D11:15; Kutzelnigg W (1990) Z Phys D15:27
29. Kutzelnigg W (1989) Z Phys D11:15; Kutzelnigg W (1990) Z Phys D15:27
30. Kutzelnigg W, Franke R, Ottschofski E, Klopper W (1994) In: Broer R, Aerts PJC, Bagus PS (eds) New challenges in computational quantum chemistry. Proceedings of the Symposium in honor of W. C. Nieuwpoort. Groningen University Press, Groningen, p 112
31. Kutzelnigg W, Ottschofski E, Franke R (1995) J Chem Phys 102:1740; Ottschofski E, Kutzelnigg W (1995) J Chem Phys 102:1752
32. Kutzelnigg W, Ottschofski E, Franke R (1995) J Chem Phys 102:1740; Ottschofski E, Kutzelnigg W (1995) J Chem Phys 102:1752
33. Douglas M, Kroll NM (1974) Ann Phys NY 82:89
34. Sucher J (1980) Phys Rev A22:348; Sucher J (1987) Phys Scr 36:271
35. Sucher J (1980) Phys Rev A22:348; Sucher J (1987) Phys Scr 36:271
36. Hardekopf G, Sucher J (1984) Phys Rev A30:703
37. Hess BA (1986) Phys Rev A33:3742; Jansen G, Hess BA (1989) Phys Rev A39:6016
38. Hess BA (1986) Phys Rev A33:3742; Jansen G, Hess BA (1989) Phys Rev A39:6016
39. Hess BA, Chandra P (1987) Phys Scr 36:412
40. Samzow R, Hess BA, Jansen G (1992) J Chem Phys 96:1227
41. Jansen G, Hess BA (1989) Z Phys D 13:363; Marian CM (1991) J Chem Phys 94:5574; Kaldor U, Hess BA (1994) Chem Phys Lett 230:1
42. Jansen G, Hess BA (1989) Z Phys D 13:363; Marian CM (1991) J Chem Phys 94:5574; Kaldor U, Hess BA (1994) Chem Phys Lett 230:1
43. Jansen G, Hess BA (1989) Z Phys D 13:363; Marian CM (1991) J Chem Phys 94:5574; Kaldor U, Hess BA (1994) Chem Phys Lett 230:1
44. Hess BA (1985) Habilitationsschrift, University of Wuppertal
45. Chandra P, Hess BA (1994) Theor Chim Acta 88:183
46. Kellö V, Sadlej AJ (1996) Theor Chim Acta 94:93
47. Davidson ER, Feller D (1986) Chem Rev 86:681
48. Sadlej AJ, Urban M, Gropen O (1991) Phys Rev A44:5547
49. Kellö V, Sadlej AJ, Faegri Jr K (1993) Phys Rev A47:1715
50. Huzinaga S (1971) Technical report. Department of Chemistry, University of Alberta, Edmonton, Canada
51. Gropen O (1987) J Comp Chem 7:982
52. Raffenetti RC (1973) J Chem Phys 58:4452
53. Pyykkö P (1988) Chem Rev 88:563
54. Müller W, Flesch J, Meyer W (1984) J Chem Phys 80:3297
55. Andersson K, Blomberg MRA, Fülscher M, Kellö V, Lindh R, Malmquist P-Å, Noga J, Olsen J, Roos BO, Sadlej AJ, Siegbahn PEM, Urban M, Widmark P-O (1994) Molcas system of quantum chemistry programs, release 3. Theoretical Chemistry, University of Lund, Lund, Sweden and IBM Sweden
56. Urban M, Černušák I, Kellö, Noga, J (1987) In: Wilson S (ed) Methods in computational chemistry, vol 1. Plenum Press, New York, p 117 and references therein
57. Raghavachari K, Trucks GW, Pople JA, Head-Goron M (1989) Chem Phys Lett 157:479
58. Bartlett RJ (1989) J Phys Chem 93:1697
59. Lee TJ, Rendell AP, Taylor PR (1990) J Phys Chem 94:5463
60. Bartlett RJ (1995) In: Yarkony DR (ed) Advanced Series in physical chemistry, vol 2. Modern electronic structure theory. World Scientific, Singapore, p 1047
61. Lee TJ (1995) In: Langhoff SR (ed) Quantum mechanical electronic structure calculations with chemical accuracy. Kluwer, Dordrecht, p 47
62. Andersson K, Malmquist P-Å, Roos BO, Sadlej AJ, Woliński K (1990) J Phys Chem 94:5483
63. Andersson K, Malmquist P-Å, Roos B (1992) J Chem Phys 96:1218
64. Neogrády P, Urban M, Hubač I (1992) J Chem Phys 98:5074
65. Neogrády P, Urban M, Hubač I (1994) J Chem Phys 100:3706
66. Neogrády P, Urban M (1995) Int J Quantum Chem 55:187, and references therein
67. Müller W, Meyer W (1984) J Chem Phys 80:3311
68. Müller W, Meyer W (1985) J Chem Phys 85:953
69. Urban M, Sadlej AJ (1995) J Chem Phys 103:9692
70. Christiansen PA, Pitzer KS (1982) Chem Phys Lett 85:434
71. Fuentealba P (1982) J Phys B 15:L555
72. Cohen HD, Roothaan CCJ (1965) J Chem Phys 43:534; McLean AD, Yoshimine M (1967) J Chem Phys 46:3682; Černušák I, Diercksen GHF, Sadlej AJ (1986) Phys Rev A33:814
73. Cohen HD, Roothaan CCJ (1965) J Chem Phys 43:534; McLean AD, Yoshimine M (1967) J Chem Phys 46:3682; Černušák I, Diercksen GHF, Sadlej AJ (1986) Phys Rev A33:814
74. Cohen HD, Roothaan CCJ (1965) J Chem Phys 43:534; McLean AD, Yoshimine M (1967) J Chem Phys 46:3682; Černušák I, Diercksen GHF, Sadlej AJ (1986) Phys Rev A33:814
75. Hess BA (private communication)
76. Lee TJ, Rendell AP, Rice JE (1991) TITAN, a set of electronic structure programs included in the MOLCAS system
77. Neogrády P (1996) The CC programs for symmetry adapted CCSD and CCSD(T) calculations with ROHF reference, functions as described in Ref. [53], Department of Physical Chemistry, Comenius University, Bratislava, Slovakia
78. Kellö V, Sadlej AJ, Hess BA (1996) J Chem Phys 105:1995
79. Kellö V, Urban M, Sadlej AJ (1996) Chem Phys Lett 253:383
80. Fowler PW, Sadlej AJ (1991) 73:43
81. Barysz M, Flocke N, Diercksen GHF (to be published)
82. Miadoková I, Kellö V, Sadlej AJ (to be published)
83. Desclaux JP, Laaksonen L, Pyykkö P (1981) J Phys B 14:419
84. Weast RC, Astle MJ (eds) (1993) Handbook of chemistry and physics. CRC Press, Boca Raton, p E-64
85. Kaldor U, Hess BA (1994) Chem Phys Lett 230:229
86. Neogrády P, Kellö V, Urban M, Sadlej AJ (1997) Int J Quantum Chem 63:557
87. van Duijneveldt F (1971) IBM J Res Dev 945
88. McLean AD, Chandler GS (1980) J Chem Phys 82:5639
89. Molof RW, Schwartz HL, Miller TM, Bederson B (1974) Phys Rev A10:1131
90. Hall WD, Zorn JC (1974) Phys Rev A10:1141
91. Miller TM, Bederson B (1976) Phys Rev A14:1572
92. Hyman HA (1974) J Chem Phys 61:4063
93. Beck DR, Nicolaides CA (1977) Chem Phys Lett 49:357
94. Schwartz HL, Miller TM, Bederson B (1974) Phys Rev A10:1924