Скачать или смотреть Lecture 02-Jack Simons Electronic Structure Theory- Hartree-Fock

Slater-Condon rules; the Hartree-Fock approximation; Coulomb and exchange interactions; Koopmans theorem, the meaning of orbital energies; Brillouin theorem; molecular orbitals are delocalized; reminder on the limitations of single determinant wave functions.

(1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation
   • Lecture 01-Jack Simons Electronic Structur...  
(2)Jack Simons Electronic Structure Theory- Session 2- Hartree-Fock
   • Lecture 02-Jack Simons Electronic Structur...  
(3)Jack Simons Electronic Structure Theory- Session 3- Dynamical pair correlations
   • Lecture 03-Jack Simons Electronic Structur...  
(4)Jack Simons Electronic Structure Theory- Session 4- Linear combinations of atomic orbitals
   • Lecture 04-Jack Simons Electronic Structur...  
(5)Jack Simons Electronic Structure Theory- Session 5- Basis sets
   • Lecture 05-Jack Simons Electronic Structur...  
(6)Jack Simons Electronic Structure Theory- Session 6- Møller-Plesset perturbation theory
   • Lecture 06-Jack Simons Electronic Structur...  
(7)Jack Simons Electronic Structure Theory- Session 7- Configuration interaction theory
   • Lecture 07-Jack Simons Electronic Structur...  
(8)Jack Simons Electronic Structure Theory- Session 8- Coupled-cluster theory
   • Lecture 08 -Jack Simons Electronic Structu...  
(9)Jack Simons Electronic Structure Theory- Session 9- Metastable anions
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(10)Jack Simons Electronic Structure Theory- Session 10- Error trends
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(11)Jack Simons Electronic Structure Theory- Session 11- Density functional theory
   • Lecture 11-Jack Simons Electronic Structur...  
(12)Jack Simons Electronic Structure Theory- Session 12- Gradients and reaction paths
   • Lecture 12-Jack Simons Electronic Structur...  

About Jack:

Jack Simons is Henry Erying Scientist and Professor of Chemistry at the University of Utah. He grew up in Girard, Ohio, earned his B. S. degree in chemistry at Case institute of Technology in 1967 and his Ph. D. in theoretical chemistry at the University of Wisconsin in 1970. After a postdoctoral year at MIT, he joined the Utah Chemistry faculty in 1971. Jack is the author of more than 320 papers, 5 textbooks, and several web sites on theory ( http://simons.hec.utah.edu/publicatio... ), and he has mentored more than 65 Ph. D. and postdoctoral students at Utah.