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## minimal structures for reactant;
 
## minimal structures for reactant;
 
## minimal structures for product.
 
## minimal structures for product.
# How would you define your different fragment orbitals for this calculation (''$frag'' section) ? You will find the answer for this case is in the [http://wiki.lct.jussieu.fr/workshop/index.php/General_guidelines_for_BOVB_calculations#Recommended_definition_for_the_orbital_blocks "recommended definition for the orbital blocks" section of the "practical for BOVB calculations" document]
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# How would you define your different fragment orbitals for this calculation (''$frag'' section) ? You will find the answer for this case is in the [[Recommended_definition_for_the_orbital_blocks "recommended definition for the orbital blocks" section of the "practical for BOVB calculations" document]]
 
# Perform <math>\pi</math>-D-BOVB calculation for reactant [[General_guidelines_for_BOVB_calculations#High_symmetry_case:|(see "high symmetry cases" here)]]:
 
# Perform <math>\pi</math>-D-BOVB calculation for reactant [[General_guidelines_for_BOVB_calculations#High_symmetry_case:|(see "high symmetry cases" here)]]:
 
## Perform all-structure <math>\pi</math>-D-BOVB calculation as following:
 
## Perform all-structure <math>\pi</math>-D-BOVB calculation as following:

Version du 18 juillet 2012 à 18:24

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Valence Bond State correlation diagrams

Exercise 1 : Computation of state correlation Diagrams for a 3 centers / 4 electrons system

In this exercise the <math>\textrm{S}_{\textrm{N}}2</math> reaction Cl<math>{}^{-}</math> + CH<math>{}_3</math>Cl -> ClCH<math>{}_3</math> + Cl<math>{}^{-}</math> will be studied in both vacuum and solution. Valence Bond State Correlation Diagrams (VBSCD) will be constructed at <math>\pi</math>-D-BOVB level. There are two parts in this exercise: basic part and optional part. The basic part is performed with MCP-DZP basis set in which the inner orbitals in Cl and C are described with MCP pseudo potential. The optional part is performed with 6-31+G* basis set, using the general specification for the xmvb input (expert users). Only reactant and transition state will be computed in this exercise, which is sufficient to build the VBSCD diagrams.

>> general guidelines for BOVB calculations