From NWChem
Viewed 2537 times, With a total of 1 Posts


11:42:11 PM PST  Sat, Nov 19th 2011 

After QM\MM calculation, I get some information, but I don't know how to analyse. I don't know what is "Occ", "E", " r^2","Bnf" and "Vector "
DFT Final Molecular Orbital Analysis

Vector 36 Occ=2.000000D+00 E=1.003594D+01
MO Center= 4.0D+01, 3.2D+01, 1.9D+01, r^2= 2.8D02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
     
262 0.563637 20 C s 263 0.459316 20 C s
Vector 37 Occ=2.000000D+00 E=1.175142D+00
MO Center= 4.0D+01, 2.9D+01, 2.4D+01, r^2= 8.3D01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
     
500 0.414547 35 N s 508 0.353656 35 N s
546 0.272788 37 O s 523 0.267435 36 O s
504 0.221614 35 N s 554 0.187149 37 O s
550 0.179655 37 O s 527 0.179511 36 O s
531 0.164303 36 O s





11:20:37 AM PST  Wed, Nov 23rd 2011 

Explanation of terms in the orbital output

The information you are considering is very common and used in almost all quantum chemistry calculations. You are looking at the molecular orbitals which for the modules you are using are expressed in terms of Gaussian basis functions. The terms you asked about are:
 vector  A single molecular orbital expressed as a linear combination of Gaussian atomic orbitals (LCAO), also referred to as basis functions
 Bfn  Refers to the contribution of a particular basis function to a given vector. The number under Bfn is the position of the basis function in the overall basis set, the coefficient is the weight of that basis function, next is the number of the atom in your geometry followed by its chemical symbol and the angular momentum of the basis function.
 Occ  The occupation number of the particular molecular orbital.
 E  The orbital energy, i.e. the eigenvalue of the Fock or KohnSham matrix corresponding to the particular molecular orbital.
 r^2  A measure for how diffuse a molecular orbital is.
I hope this information proves useful.



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