Différences entre les versions de « VBTutorial4 »

De Workshops
Aller à la navigation Aller à la recherche
Ligne 56 : Ligne 56 :
  
 
== Exercice 3 (title) ==
 
== Exercice 3 (title) ==
== Exercice 4 (BH3... NH3) electronics ==
+
== Exercice 4 (BH3... NH3) electronics   at the B3LYP 6-31G(d) level ==
[[VBFile 4-4 | all inp]]
+
 
 +
BLW energy decomposition analysis can be used to shed light into the nature of intermolecular interactions. Example of NH3∙∙∙BH3. Visualize the polarization and electron transfer effects using the electron density difference (EDD) maps.
 +
 
 +
1/ Make orbitals of BH3 alone (then NH3) in the geometry of the complex
 +
<pre>$DATA
 +
BLW-ED Analysis
 +
C1  1
 +
N  7.0        0.000000    0.000000    0.728869
 +
H  1.0        0.000000    0.951707    1.095972
 +
H  1.0        0.824202  -0.475853    1.095972
 +
H  1.0      -0.824202  -0.475853    1.095972
 +
B  5.0        0.000000    0.000000  -0.934793
 +
H  1.0        0.000000  -1.170908  -1.238679
 +
H  1.0      -1.014036    0.585454  -1.238679
 +
H  1.0        1.014036    0.585454  -1.238679
 +
$END
 +
</pre>
 +
2/ Let converged fragment orbitals, to polarize in the full complex.
 +
 
 +
3/ Let  delocalize. This is just a standard DFT calculation.
 +
 
 +
Remark :
 +
 
 +
[[VBFile 4-4 | all input files are there]]

Version du 5 juin 2012 à 16:47

<< Return to the program


How to modify this page :

  • first : log in (top right of this page) ;
  • click on [edit] (far right) to edit a section of the page ;
  • write your text directly in the wiki page, and click on the "Save page" button (bottom left) to save your modifications

Pictures : how to insert a picture in your text

See also this page for an introduction to the basics of the wiki syntax


BLW method & HuLiS program


To the Tutors

Sason remarks and prospective 2 hours talk +

Philippe's remark on the initially proposed tutorial. are included in bold.

Qualitative

  • ?...

Computational

Proposal from Yirong

  • 1) benzene and formamide - focus is on the structural and energetic impact from conjugation, and how to correlate the results with experimental evidences;
  • 2) butadiene - focus is on the conjugation in the planar structure and the hyperconjugation in the staggered structure, and their impact on the rotational barrier;
  • 3) acid-base and H-bonding systems: BLW energy decomposition analyses.
  • 4) visualize the results. I have been using GaussView and ChemDraw, but other graphical software should be fine with me as well.
  • 5) Questions from any participant can be discussed and tested on site.

Exercices

Exercice 1 (title)

Subject

Here is a image example

Example alt text
Image example: Allyl Cation MO's

This is some text. Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text

 a line that starts with a blanck character make a sort of box 

Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text

To do

Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text

Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text

Access to files :

allyl.bfi, .xmi and orb

butadiene.xmi

Exercice 2 (title)

Exercice 3 (title)

Exercice 4 (BH3... NH3) electronics at the B3LYP 6-31G(d) level

BLW energy decomposition analysis can be used to shed light into the nature of intermolecular interactions. Example of NH3∙∙∙BH3. Visualize the polarization and electron transfer effects using the electron density difference (EDD) maps.

1/ Make orbitals of BH3 alone (then NH3) in the geometry of the complex

$DATA
BLW-ED Analysis
C1  1
N   7.0        0.000000    0.000000    0.728869
H   1.0        0.000000    0.951707    1.095972
H   1.0        0.824202   -0.475853    1.095972
H   1.0       -0.824202   -0.475853    1.095972
B   5.0        0.000000    0.000000   -0.934793
H   1.0        0.000000   -1.170908   -1.238679
H   1.0       -1.014036    0.585454   -1.238679
H   1.0        1.014036    0.585454   -1.238679 
 $END

2/ Let converged fragment orbitals, to polarize in the full complex.

3/ Let delocalize. This is just a standard DFT calculation.

Remark :

all input files are there