| 8:20:22 AM PDT - Fri, Jun 28th 2013 |
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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 ?
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