Différences entre les versions de « VB workshop tutorials program »

Dernière version du 13 juillet 2012 à 15:50

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-=== Instructors ===
+#REDIRECT[[VB_tutorial]]
-* Benoît Braida
-* Zhenhua Chen
-* Xun Chen
-* David Danovich
-* '''Stéphane Humbel (coordinator)'''
-* Mathieu Linares
-* Yirong Mo
-* Avital Shurki
-* Peifeng Su
-* Wei Wu
-* Fuming Ying
-=== Program of the tutorials ===
-==== Tutorial n°1 (Monday p.m) : XMVB program  ====
-* Exercices from The Book ...  >PCH<
-* H2, HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character
-* CH2=C(CH2)2 radical and cation : what is its ground state ? Excitation energy, gap ?
-(on peut ca?)
-==== Tutorial n°2  (Tuesday p.m): XMVB program  ====
-* Exercices from The Book ...  >PCH<
-* O2 paradigm : compute singlet - triplet gap
-* Formamide mesomery
-* Pseudo states ?
-==== Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs  State Correlation diagrams ====
-* Formamide mesomery
-* Butadiene mesomery
-* Allyl radical and cation : mesomery
-* Hyper conjugaison in ?
-==== Tutorial n°4 (Friday p.m):  XMVB program ====
-* VB & CASSCF ....
-* Computation of H3 barrier (BOVB and VBCI)
-* CH2=C(CH2)2 radical : check semi-quantitative results from tutorial 1
-* Selected 1,3 dipoles (see with Philippe) : computation of 3-structure D-BOVB wave function, and of the biradical gap, correlation gap vs. barriers
-* State correlation Diagrams : SN2, H bonds