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* Bayesian: [http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000095000021216401000001&idtype=cvips] | * Bayesian: [http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000095000021216401000001&idtype=cvips] | ||
* Interesting review on the accuracy of quantum chemical methods.[Image:A_priori_calculation_molecular_properties-Helgaker-04.pdf] | * Interesting review on the accuracy of quantum chemical methods.[[Image:A_priori_calculation_molecular_properties-Helgaker-04.pdf]] | ||
* d and f polarization function basis sets by Frenking and coworkers. [[Image:1993-CPL-208-237.pdf]], [[Image:1993-CPL-208-111.pdf]], and a correction [[Image:1994-CPL-224-603.pdf]] | * d and f polarization function basis sets by Frenking and coworkers. [[Image:1993-CPL-208-237.pdf]], [[Image:1993-CPL-208-111.pdf]], and a correction [[Image:1994-CPL-224-603.pdf]] | ||
Revision as of 08:11, 14 July 2009
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- Fundamentals of Plane Wave calculations: [1]
- Test on functionals: [2]
- CI-NEB: d-band model: [3]
- Bayesian: [7]
- Interesting review on the accuracy of quantum chemical methods.File:A priori calculation molecular properties-Helgaker-04.pdf
- d and f polarization function basis sets by Frenking and coworkers. File:1993-CPL-208-237.pdf, File:1993-CPL-208-111.pdf, and a correction File:1994-CPL-224-603.pdf