User Tools

Site Tools


scissor_operator

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
scissor_operator [2011/12/06 13:18]
prokop
scissor_operator [2011/12/06 13:19]
prokop
Line 49: Line 49:
    - Set koopmans shifts for orbitals of molecule. To do this you should specify start and end atom of molecule inside the system geometry file. Ten set number of molecular orbitals (the same number as first number of molecular cdcoefs.da) to be shifted and specify shifts for each of the orbitals.    - Set koopmans shifts for orbitals of molecule. To do this you should specify start and end atom of molecule inside the system geometry file. Ten set number of molecular orbitals (the same number as first number of molecular cdcoefs.da) to be shifted and specify shifts for each of the orbitals.
  
 +koopman_shift
 <​code>​ <​code>​
 19        first_atom 19        first_atom
Line 132: Line 133:
  
 then you can run computation with (igap=3), see this fireball.in as a reference then you can run computation with (igap=3), see this fireball.in as a reference
 +
 +fireball.in
 <​code>​ <​code>​
 &OPTION &OPTION
scissor_operator.txt ยท Last modified: 2011/12/06 13:19 (external edit)