Collect. Czech. Chem. Commun.
2001, 66, 1164-1190
https://doi.org/10.1135/cccc20011164
Analytic Energy Derivatives for the Direct Iterative Approach to the Generalized Bloch Equation
Holger Meissner and Josef Paldus
Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1
References
1. J. Chem. Phys. 1989, 90, 1752.
< E. A., Trucks G. W., Bartlett R. J.: https://doi.org/10.1063/1.456069>
2. J. Chem. Phys. 1989, 90, 1767.
< E. A., Bartlett R. J.: https://doi.org/10.1063/1.456070>
3. Int. J. Quantum Chem., Quantum Chem. Symp. 1984, 18, 245.
< L., Laidig W. D., Bartlett R. J.: https://doi.org/10.1002/qua.560260825>
4. J. Chem. Phys. 1987, 87, 5361.
< A. C., Scuseria G. E., Rice J. E., Lee T. J., Schaefer III H. F.: https://doi.org/10.1063/1.453655>
5. J. Chem. Phys. 1990, 92, 4924.
< H., Jensen H. J. A., Jørgensen P., Helgaker T., Scuseria G. E., Schaefer III H. F.: https://doi.org/10.1063/1.457710>
6. J. Chem. Phys. 1991, 95, 2623.
< J., Stanton J. F., Bartlett R. J.: https://doi.org/10.1063/1.460915>
7. J. Chem. Phys. 1991, 95, 2639.
< J., Stanton J. F., Bartlett R. J.: https://doi.org/10.1063/1.460916>
8. Stanton J. F., Gauss J. in: Recent Advances in Computational Chemistry, Vol. 3, Recent Advances in Coupled Cluster Methods (R. J. Bartlett, Ed.), p. 49. World Scientific, Singapore 1997.
9. J. Chem. Phys. 1984, 81, 5031.
< N. C., Schaefer III H. F.: https://doi.org/10.1063/1.447489>
10. Chem. Phys. Lett. 1985, 122, 585.
< J. E., Amos R. D.: https://doi.org/10.1016/0009-2614(85)87275-4>
11. J. Chem. Phys. 1986, 85, 963.
N. C., Lee T. J., Schaefer III H. F.:
12. J. Chem. Phys. 1993, 99, 8840.
< J. F.: https://doi.org/10.1063/1.465552>
13. J. Chem. Phys. 1994, 100, 4695.
< J. F., Gauss J.: https://doi.org/10.1063/1.466253>
14. J. Chem. Phys. 1995, 103, 8931.
< J. F., Gauss J.: https://doi.org/10.1063/1.470083>
15. J. Chem. Phys. 1999, 111, 58.
< S. R., Bartlett R. J., Nooijen M.: https://doi.org/10.1063/1.479361>
16a. J. Chem. Phys. 1995, 99, 15354.
< P., Paldus J.: https://doi.org/10.1021/j100042a006>
16b. J. Chem. Phys. 1999, 111, 3832.
< D., Pal S.: https://doi.org/10.1063/1.479686>
17. Helgaker T. in: Lecture Notes in Chemistry (B. O. Roos, Ed.), Vol. 58, p. 295. Springer-Verlag, Berlin 1992.
18. J. Chem. Phys. 2000, 113, 2594; referred to as Part II.
< H., Paldus J.: https://doi.org/10.1063/1.1305321>
19. Meissner H.: Ph.D. Thesis. Universität Regensburg, Regensburg 1995. Compressed .dvi and .ps files can be obtained via URL: http://www.chemie.uni-regensburg.de/ preprint.html.
20. Int. J. Quantum Chem. 1997, 61, 777; referred to as Part I.
H., Steinborn E. O.:
21. J. Mol. Struct. (Theochem) 1998, 433, 119.
< H., Steinborn E. O.: https://doi.org/10.1016/S0166-1280(98)00018-9>
22. J. Chem. Phys. 2000, 113, 2612; referred to as Part III.
< H., Paldus J.: https://doi.org/10.1063/1.1305322>
23. J. Chem. Phys. 2000, 113, 2622; referred to as Part IV.
< H., Paldus J.: https://doi.org/10.1063/1.1305323>
24. Int. J. Quantum Chem. 2000, 80, 782; referred to as Part V.
< H., Paldus J.: https://doi.org/10.1002/1097-461X(2000)80:4/5<782::AID-QUA26>3.0.CO;2-3>
25. J. Mol. Struct. (Theochem) 2001, 547, 171.
< H., Ema I.: https://doi.org/10.1016/S0166-1280(01)00469-9>
26. Int. J. Quantum Chem. 1980, 18, 1243.
< K., Paldus J.: https://doi.org/10.1002/qua.560180511>
27a. Int. J. Quantum Chem. 1985, 28, 931.
< K., Meissner L., Wasilewski J.: https://doi.org/10.1002/qua.560280622>
27b. Int. J. Quantum Chem. 1988, 34, 535.
< L., Jankowski K., Wasilewski J.: https://doi.org/10.1002/qua.560340607>
28. Paldus J. in: Methods in Computational Molecular Physics; NATO Advanced Study Institute, Series B: Physics (S. Wilson and G. H. F. Diercksen, Eds), Vol. 293, p. 99. Plenum Press, New York 1992; idem in: Relativistic and Electron Correlation Effects in Molecules and Solids; NATO Advanced Study Institute, Series B: Physics (G. L. Malli, Ed.), Vol. 318, p. 207. Plenum Press, New York 1994.
29a. Hellmann H.: Einführung in die Quantenchemie, p. 285. Franz Deuticke, Vienna 1937.
29b. Phys. Rev. 1939, 56, 340.
< R.: https://doi.org/10.1103/PhysRev.56.340>
30. Adv. Chem. Phys. 1999, 110, 1.
< J., Li X.: https://doi.org/10.1002/9780470141694.ch1>
31a. Proc. R. Soc. London, Ser. A 1955, 233, 70.
< A., Lewis J. T.: https://doi.org/10.1098/rspa.1955.0246>
31b. Dalgarno A., Stewart A. L.: Proc. R. Soc. London, Ser. A 1956, 238, 269 and 276.
31c. Proc. R. Soc. London, Ser. A 1958, 247, 245.
< A., Stewart A. L.: https://doi.org/10.1098/rspa.1958.0182>
32. Phys. Rev. 1952, 92, 1460.
< R. M., Foley H. M.: https://doi.org/10.1103/PhysRev.92.1460>
33a. Int. J. Quantum Chem., Quantum Chem. Symp. 1977, 11, 421.
H. J.:
33b. Phys. Rev. A: At., Mol., Opt. Phys. 1983, 28, 1217.
< E., Monkhorst H. J.: https://doi.org/10.1103/PhysRevA.28.1217>
34a. J. Chem. Phys. 1995, 102, 6511; J. Chem. Phys. 1996, 104, 8566.
< A. E., Piecuch P., Paldus J.: https://doi.org/10.1063/1.469365>
35a. J. Chem. Phys. 1996, 104, 4699.
< P., Kondo A. E., Špirko V., Paldus J.: https://doi.org/10.1063/1.471164>
35b. J. Chem. Phys. 1996, 104, 4716.
< V., Piecuch P., Kondo A. E., Paldus J.: https://doi.org/10.1063/1.471165>
35c. J. Chem. Phys. 1996, 105, 11068.
< P., Špirko V., Paldus J.: https://doi.org/10.1063/1.472907>
35d. Polish J. Chem. 1998, 72, 1635.
P., Špirko V., Paldus J.:
36. J. Math. Chem. 1997, 21, 51.
< P., Paldus J.: https://doi.org/10.1023/A:1019110116658>
37. Mol. Phys. 1998, 94, 55.
< P., Špirko V., Kondo A. E., Paldus J.: https://doi.org/10.1080/00268979809482294>
38. J. Chem. Phys. 1968, 49, 1719.
< J., Mills I. M.: https://doi.org/10.1063/1.1670299>
39. J. Chem. Phys. 1969, 50, 3649.
< T. C., Karplus M.: https://doi.org/10.1063/1.1671609>
40. Adv. Phys. 1962, 11, 281.
< A.: https://doi.org/10.1080/00018736200101302>
41. J. Chem. Phys. 1963, 38, 550.
< R. M., Pitzer R. M., Lipscomb W. N.: https://doi.org/10.1063/1.1733693>
42. Chem. Phys. Lett. 1985, 120, 151.
< N. C., Amos R. D., Gaw J. F., Rice J. E., Simandiras E. D.: https://doi.org/10.1016/0009-2614(85)87031-7>
43. Theor. Chim. Acta 1988, 73, 81.
< J., Jeziorski B.: https://doi.org/10.1007/BF00528196>
44. J. Chem. Phys. 1994, 101, 8812.
< X., Paldus J.: https://doi.org/10.1063/1.468074>