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Lecture 00-Introduction to Jack Simons Electronic Structure Theory
ESTLecture2009
1,219 views
Complete list of Jack Simons Electronic Structure Theory lecture series on YouTube:
(1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation...
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Lecture 12-Jack Simons Electronic Structure Theory- Gradients and reaction paths
ESTLecture2009
418 views
Response theory; molecular deformation gradients and Hessians; reaction paths.
(1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation
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Lecture 11-Jack Simons Electronic Structure Theory- Density functional theory
ESTLecture2009
1,988 views
Density functional theory fundamentals, strengths and weaknesses.
(1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation
http://www.youtu...
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Lecture 09-Jack Simons Electronic Structure Theory- Metastable anions
ESTLecture2009
463 views
Special tricks for studying metastable anions; variational collapse; virtual orbitals are difficult to identify- examples; long-range potentials and the centrifugal potenti...
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Lecture 08 -Jack Simons Electronic Structure Theory- Coupled-cluster theory
ESTLecture2009
390 views
Coupled-cluster (CC) theory; analogy to cluster expansion in statistical mechanics; the CC equations are quartic.
(1)Jack Simons Electronic Structure Theory- Session 1- ...
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Lecture 07-Jack Simons Electronic Structure Theory- Configuration interaction theory
ESTLecture2009
540 views
Configuration interaction (CI) and multi-configuration self-consistent field (MCSCF) methods; strengths and weaknesses; two-electron integral transformation.
(1)Jack Sim...
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Lecture 06-Jack Simons Electronic Structure Theory- Møller-Plesset perturbation theory
ESTLecture2009
559 views
Determining the CI amplitudes using Moller-Plesset perturbation theory (MPn); Brillouin theorem; strengths and weaknesses of MPn; non-convergence of MPn can give crazy resu...
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Lecture 05-Jack Simons Electronic Structure Theory- Basis sets
ESTLecture2009
551 views
Basis set notations; complete-basis extrapolation of the Hartree-Fock and correlation energies.
(1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer a...
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Lecture 04-Jack Simons Electronic Structure Theory- Linear combinations of atomic orbitals
ESTLecture2009
1,354 views
The Hartree-Fock molecular orbitals; LCAO-MO expansion; Hartree-Fock equations in matrix form; one- and two-electron integrals; the iterative SCF process; scaling with basi...
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Lecture 03-Jack Simons Electronic Structure Theory- Dynamical pair correlations
ESTLecture2009
835 views
Dynamical and essential electron correlation; polarized orbital pairs; dynamical correlation; configuration interaction; how important correlation is; reminder about cusps ...
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