From NWChem
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| 11:42:11 PM PST - Sat, Nov 19th 2011 |
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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
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Vector 36 Occ=2.000000D+00 E=-1.003594D+01
MO Center= 4.0D+01, 3.2D+01, 1.9D+01, r^2= 2.8D-02
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= 8.3D-01
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
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