March 01, 2024, 05:38:07 AM
Forum Rules: Read This Before Posting


Topic: Gaussian 09 calculation of MO coefficients and energies  (Read 3250 times)

0 Members and 1 Guest are viewing this topic.

Offline zaforitos

  • Very New Member
  • *
  • Posts: 2
  • Mole Snacks: +0/-0
  • Gender: Male
Gaussian 09 calculation of MO coefficients and energies
« on: March 06, 2013, 02:21:04 PM »
I am trying to calculate the molecular orbital coefficients for vitamin B12. I am using B3LYP level of theory with 6-31G basis set. In .log file contains the MO coefficients and eigenvalues. However, in .fchk file contains the Alpha MO coefficients. These coefficients are different. Why? In addition, Alpha orbital energies (fchk file) is different from the eigenvalues (log file), after a while, certain values ​​have in thousands. why?
For example,
..
  7.30378213E-01  7.30424177E-01  7.30704579E-01  7.33479934E-01  7.33884361E-01
  7.33971282E-01  7.34791679E-01  7.34920360E-01  7.36014948E-01  7.36025192E-01
  7.36355993E-01  1.00000000E+03  1.00000000E+03  1.00000000E+03  1.00000000E+03
  1.00000000E+03  1.00000000E+03  1.00000000E+03  1.00000000E+03  1.00000000E+03
  1.00000000E+03  1.00000000E+03  1.00000000E+03  1.00000000E+03  1.00000000E+03 .
...
  1.00000000E+03  1.00000000E+03  1.00000000E+03  1.00000000E+03  1.00000000E+03

Sponsored Links