VBTutorial4

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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

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Image example: Allyl Cation MO's

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

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To do

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Access to files :

allyl.bfi, .xmi and orb

butadiene.xmi

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  
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 fragment orbitals to polarize in the full complex.

3/ Let delocalize. This is just a standard DFT calculation. (TO CHECK with Yirong)

Preliminary Remarks : B3LYP calculation in Gamess is specified in $CONTRL :

$CONTRL 
SCFTYP=RHF DFTTYP=B3LYP 
runtyp=energy maxit=200 icharg=0 
$END

And 6-31G(d) basis set is requested with

$BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END

Step by step help : 1/ Perform a NH3 BLW calculation of the fragment alone in the geometry of the complexe with $BLW NBLOCK=1 and keep the .blw file for next step (same for BH3). We obtain nh3.log: FINAL R-B3LYP ENERGY IS -56.5111505350 bh3.log: FINAL R-B3LYP ENERGY IS -26.5644674370 = > summ = -83.07561797

all input files are there