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Then these input files could serve you as templates for the next exercises.
 
Then these input files could serve you as templates for the next exercises.
  
== Exercise 2 : HF molecule : weights and bond energy ==
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== Exercise 2 : HF molecule weights ==
  
 
# Compute a VBSCF three structure wave function for the HF molecule, using the ''frgtyp=sao'' specification, automatic guess (''guess=auto''), and ''boys'' keyword. Which structure(s) should be kept in further BOVB calculations ?
 
# Compute a VBSCF three structure wave function for the HF molecule, using the ''frgtyp=sao'' specification, automatic guess (''guess=auto''), and ''boys'' keyword. Which structure(s) should be kept in further BOVB calculations ?

Version du 9 juillet 2012 à 13:01

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Basics of VB theory and XMVB program