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Energy levels of a molecule Date: 2022/07/29 06:52 Name: ELIE ALBERT   <elio-physics@live.com> Dear all, I have optimized the geometry of a molecule I am working on using OPENMX. How can I obtain the energy levels of the molecule at the gamma point? Are they printed out in some file? Thanks in advance. Elie Albert moujaes Physics department federal university of Rondonia Porto Velho Brazil

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Re: Energy levels of a molecule ( No.1 ) Date: 2022/07/29 12:13 Name: Naoya Yamaguchi Hi, You can find energy eigenvalues in an out file. The following is an example. *********************************************************** *********************************************************** Eigenvalues (Hartree) for SCF KS-eq. *********************************************************** *********************************************************** Chemical Potential (Hartree) = 0.00000000000000 Number of States = 8.00000000000000 HOMO = 4 Eigenvalues Up-spin Down-spin 1 -0.69634961869614 -0.69634961869614 2 -0.49270102969183 -0.49270102969183 3 -0.38136730167104 -0.38136730167104 4 -0.33373330847695 -0.33373330847695 5 0.03132620323024 0.03132620323024 6 0.08382007642218 0.08382007642218 7 0.28187657218920 0.28187657218920 8 0.56181695186312 0.56181695186312 Regards, Naoya Yamaguchi Re: Energy levels of a molecule ( No.2 ) Date: 2022/07/29 21:30 Name: ELIE ALBERT  <elio-physics@live.com> Dear Naoya, Thank you.

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