Basis set convergence of correlated calculations on He, H2, and He2

Journal of Chemical Physics

Volumn 112, Issue 24, 2000, Pages 10746-10753

  Lee, Jae Shin ^a   Park, Sun Yong ^a  

^a Ajou University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CONVERGENCE OF NUMERICAL METHODS; CORRELATION METHODS; EXTRAPOLATION; HELIUM; HYDROGEN; SET THEORY;

COMPLETE BASIS SET (CBS);

ELECTRON ENERGY LEVELS;

EID: 0033690524     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481718     Document Type: Article

References (132)

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45. 2 at r = 5.6 a.u. with (11s8p6d5f4g 3h) basis in Ref. 41 are -5.798 1551 and -5.807 4459 hartrees, respectively. The corresponding energies for He (with the dimer-centered basis) are -2.899 0669 and -2.903 7061 hartrees, respectively.
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53. R. J. Vos, J. H. van Lenthe, and F. B. van Duijneveldt, J. Chem. Phys. 93, 643 (1990).
54. J. B. Anderson, C. A. Traynor, and B. M Boghosian, J. Chem. Phys. 99, 345 (1993).
55. T. van Mourik and J. H. van Lenthe, J. Chem. Phys. 102, 7479 (1995).
56. W. Klopper and J. Noga, J. Chem. Phys. 103, 6127 (1995).
57. J. Komasa and J. Rychlewski, Chem. Phys. Lett. 249, 253 (1996).
58. H. L. Williams, T. Korona, R. Bukowski, B. Jeziorski, and K. Szalewicz, Chem. Phys. Lett. 262, 431 (1996).
59. T. van Mourik, R. J. Vos, J. H. van Lenthe, and F. B. van Duijneveldt, Int. J. Quantum Chem. 63, 805 (1997).
60. T. Korona, H. L. Williams, R. Bukowski, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 106, 5109 (1997).
61. J. Komasa and J. Rychlewski, Mol. Phys. 91, 909 (1997).
62. J. van de Bovenkamp and F. B. van Duijneveldt, J. Chem. Phys. 110, 11141 (1999).
63. 2 at r = 5.6 a.u. for CCSD, CCSD(T), and FCI level with STAND 159 basis set are -5.806 1042, -5.806 1090, and -5.806 1100 hartrees, respectively.
64. N. R. Kestner, J. Chem. Phys. 48, 252 (1968).
65. H. Mueller, R. Franke, St. Vogtne, R. Jaquet, and W. Kutzelnigg, Theor. Chem. Acc. 100, 85 (1998).
66. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
67. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
68. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
69. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
70. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 100, 7410 (1994).
71. A. Wilson, T. van Mourik, and T. H. Dunning, Jr., J. Mol. Struct.: THEOCHEM 388, 339 (1997).
72. A. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999).
73. D. Feller, J. Chem. Phys. 96, 6104 (1992).
74. S. S. Xantheas and T. H. Dunning, Jr., J. Phys. Chem. 97, 18 (1993).
75. S. S. Xantheas and T. H. Dunning, Jr., J. Phys. Chem. 97, 6616 (1993).
76. D. Feller, J. Chem. Phys. 98, 7059 (1993).
77. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 102, 2032 (1995).
78. D. E. Woon, T. H. Dunning, Jr., and K. A. Peterson, J. Chem. Phys. 104, 5883 (1996).
79. M. W. Feyereisen, D. Feller, and D. A. Dixon, J. Phys. Chem. 100, 2993 (1996).
80. S. T. Kim and J. S. Lee, J. Chem. Phys. 110, 4413 (1999).
81. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. 302, 437 (1999).
82. A. Wilson and T. H. Dunning, Jr., J. Chem. Phys. 106, 8718 (1997).
83. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
84. W. Kutzelnigg and W. Klopper, J. Chem. Phys. 94, 1985 (1991).
85. W. Klopper and W. Kutzelnigg, J. Chem.-Phys. 94, 2020 (1991).
86. W. Klopper, Chem. Phys. Lett. 186, 583 (1991).
87. A. Halkier, H. Koch, O. Christiansen, P. Jorgensen, and T. Helgaker, J. Chem. Phys. 107, 849 (1997).
88. C. Schwartz, Phys. Rev. 126, 1015 (1962);
89. Methods Comput. Phys. 2, 241 (1963).
90. W. Kutzelnigg and J. D. Morgan III, J. Chem. Phys. 96, 4484 (1992);
91. W. Kutzelnigg and J. D. Morgan III, J. Chem. Phys. 97, 8821(E) (1992).
92. M. R. Nyden and G. A. Petersson, J. Chem. Phys. 75, 1843 (1981).
93. J. M. L. Martin and P. R. Taylor, J. Chem. Phys. 106, 8620 (1997).
94. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
95. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
96. G. E. Scuseria and H. F. Schaefer III, J. Chem. Phys. 90, 3700 (1989).
97. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
98. R. N. Hill, J. Chem. Phys. 83, 1173 (1985).
99. J. M. L. Martin and T. J. Lee, Chem. Phys. Lett. 258, 136 (1996).
100. J. M. L. Martin, Chem. Phys. Lett. 259, 669 (1996).
101. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr. (unpublished).
102. GAUSSIAN 94, Gaussian, Inc., Pittsburgh PA, 1995;
103. GAUSSIAN 98, Gaussian, Inc., Pittsburgh PA, 1998.
104. R. C. Raffenetti, J. Chem. Phys. 59, 5936 (1973).
105. J. I. Gasques and H. J. Silverstone, J. Chem. Phys. 67, 1887 (1977).
106. K. Szalewicz and H. J. Monkhorst, J. Chem. Phys. 75, 5785 (1981).
107. C. L. Davis, H. J. Aa Jensen, and H. J. Monkhorst, J. Chem. Phys. 80, 840 (1984).
108. C. L. Pekeris, Phys. Rev. 115, 1216 (1959).
109. K. Frankowski and C. L. Pekeris, Phys. Rev. 146, 46 (1966).
110. W. Klopper, J. Chem. Phys. 102, 6168 (1995).
111. 2 at r = 5.6 a.u. with (11s8p6d5f4g3h) basis in Ref. 41 are -5.798 1551 and -5.807 4459 hartrees, respectively. The corresponding energies for He (with the dimer-centered basis) are -2.899 0669 and -2.903 7061 hartrees, respectively.
112. W. Kolos and L. Wolniewicz, J. Chem. Phys. 49, 404 (1968).
113. W. Kolos, K. Szalewicz, and H. J. Monkhorst, J. Chem. Phys. 84, 3278 (1986).
114. S. A. Alexander, H. J. Monkhorst, R. Roeland, and K. Szalewicz, J. Chem. Phys. 93, 4230 (1990).
115. R. Rohse, W. Klopper, and W. Kutzelnigg, J. Chem. Phys. 99, 8830 (1993).
116. W. Klopper (private communication, 1999).
117. L. Yang, D. Heinemann, and D. Kolb, Chem. Phys. Lett. 192, 499 (1992).
118. D. Sundholm, Chem. Phys. Lett. 149, 251 (1988).
119. R. J. Vos, J. H. van Lenthe, and F. B. van Duijneveldt, J. Chem. Phys. 93, 643 (1990).
120. J. B. Anderson, C. A. Traynor, and B. M. Boghosian, J. Chem. Phys. 99, 345 (1993).
121. T. van Mourik and J. H. van Lenthe, J. Chem. Phys. 102, 7479 (1995).
122. W. Klopper and J. Noga, J. Chem. Phys. 103, 6127 (1995).
123. J. Komasa and J. Rychlewski, Chem. Phys. Lett. 249, 253 (1996).
124. H. L. Williams, T. Korona, R. Bukowski, B. Jeziorski, and K. Szalewicz, Chem. Phys. Lett. 262, 431 (1996).
125. T. van Mourik, R. J. Vos, J. H. van Lenthe, and F. B. van Duijneveldt, Int. J. Quantum Chem. 63, 805 (1997).
126. T. Korona, H. L. Williams, R. Bukowski, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 106, 5109 (1997).
127. J. Komasa and J. Rychlewski, Mol. Phys. 91, 909 (1997).
128. J. van de Bovenkamp and F. B. van Duijneveldt, J. Chem. Phys. 110, 11141 (1999).
129. 2 at r = 5.6 a.u. for CCSD, CCSD(T), and FCI level with STAND 159 basis set are -5.806 1042, -5.806 1090, and -5.806 1100 hartrees, respectively.
130. N. R. Kestner, J. Chem. Phys. 48, 252 (1968).
131. H. Mueller, R. Franke, St. Vogtne, R. Jaquet, and W. Kutzelnigg, Theor. Chem. Acc. 100, 85 (1998).
132. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).