Developers |
| C. Gerald Knizia: |
Wrote first 15kloc of the program, including the code for integrals, HF, CEPA and support functions. Also responsible for this homepage and coordination.
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External Code |
| These people are not affiliated with CT8K, but open source code of them (for other projects) has been used in here. |
| Edward F. Valeev, Justin T. Fermann: |
Authors of Libint, a program library which implements recurrence relations required to calculate two-electron integrals in a efficient manner. Without Libint, building CT8K would not have been possible.
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| Curtis Janssen |
Used his code for the evaluation of the Boys function from MPQC. Used to calculate
one- and two-electron Coulomb integrals.
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Books/Articles |
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Of course, apart from the direct contributions to the program also results of many researchers were used. The most important books/papers which were essential in building this code are:
- A. Szabo, N. S. Ostlund: "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory" (McGraw-Hill, New York, 1989)
- T. Helgaker, P. Jørgensen, J. Olsen: "Molecular Electronic-Structure Theory" (Wiley, Chichester, 2000)
- P. Knowles, M. Schütz, H.-J. Werner: "Ab Initio Methods for Electron Correlation in Molecules" (in J. Grotendorst (ed.) "Modern Methods and Algorithms of Quantum Chemistry, Proceedings" 2nd ed., 2000, John von Neumann Institute for Computing, Jülich). (Note: This text is also freely aviable on the net).
- C. Hampel, K. A. Peterson, H.-J. Werner: "A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods", Chem. Phys. Lett. 190, 1, 1992;
I thank these people for spending their time on the production of these important results or providing convenient access to them (by condensing results into well written articles or monographs).
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