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<big>'''Compute the Energies and Wavefunctions at Reactant and Transition State with Different Set of VB Structures'''</big>
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<big>'''Computations'''</big>
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Compute the Energies and Wavefunctions at Reactant and Transition State with Different Sets of VB Structures
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# Write the following VB structure sets, compare and see the difference:
 
# Write the following VB structure sets, compare and see the difference:
 
## all structures;
 
## all structures;

Version du 12 juillet 2012 à 12:01

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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> + CH3Cl -> ClCH3 + 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