Différences entre les versions de « VBTutorial1 »

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#* the ''boys'' keyword in the ''$ctrl'' section ;  
 
#* the ''boys'' keyword in the ''$ctrl'' section ;  
 
#* automatic guess (''guess=auto'' option) ;
 
#* automatic guess (''guess=auto'' option) ;
# Recompute the same L-VBSCF wave-function, this time specifying an orbital guess read from converged Gamess RHF Molecular orbitals, through the ''guess=mo'' option in the $ctrl section together with an extra ''$gus'' section in the input (see ''hints'' below, and [[file:|XMVB manual]]) ;  
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# Recompute the same L-VBSCF wave-function, this time specifying converged RHF MOs as guess orbitals, through the ''guess=mo'' option in the $ctrl section together with an extra ''$gus'' section in the input (see ''hints'' below, and [[file:|XMVB manual]]) ;  
 
# BOVB level :
 
# BOVB level :
 
## First, compute a π-D-VBSCF wave function using previous VBSCF orbitals as guess orbitals. To do that, you should allow the π inactive orbitals of fluorine to delocalize onto the two atoms, while keeping all <math>\sigma</math> (active and inactive) orbitals localized (see also : [[General_guidelines_for_BOVB_calculations#High_symmetry_case:| >> see "high symmetry case" in the "general guidelines for BOVB calculations"]])
 
## First, compute a π-D-VBSCF wave function using previous VBSCF orbitals as guess orbitals. To do that, you should allow the π inactive orbitals of fluorine to delocalize onto the two atoms, while keeping all <math>\sigma</math> (active and inactive) orbitals localized (see also : [[General_guidelines_for_BOVB_calculations#High_symmetry_case:| >> see "high symmetry case" in the "general guidelines for BOVB calculations"]])

Version du 10 juillet 2012 à 09:49

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Basics of VB theory and XMVB program