Molecular Orbital Components
Clicked A Few Times
8:20:22 AM PDT - Fri, Jun 28th 2013
Hi,

I find that when doing the dft calculation with "print debug" turned on, the molecular orbitals expressed over atomic orbitals will printed out in the output file. And molecular orbital component information can also be obtained through converting .movecs file by using mov2asc utility. But the component matrix obtained by two methods are different. Does anyone happen to use any of these molecule orbitals ?

Forum Vet
3:26:05 PM PDT - Mon, Jul 22nd 2013
WI
Could you please provide a concrete example of this discrepancy?

Edo


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