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GPOP reference manual - gpop3atm
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GPOP reference manual - gpop3atm

Synopsis

gpop3atm basename [-tst/-ath]

Description

  The program gpop3atm generates a GPOP-format file, basename.gpo, for an atom using information provided in a file, basename.mod.   Necessary informations are: atomic number, electronic degeneracy (or degeneracies and energies of low-lying electronic states), and the energy.

Input

  Only an information file, basename.mod, is read.
Valid Keys in .mod file
atomicNumber anum
  Atomic number from 1 (H) to 56 (Ba) can be accepted.
gElec degeneracy
eStates nEstates (g energy)*nEstates
  These are same as the keys for gpop3tst.   Below is an example for the oxygen atom with 3P2, 3P1, and 3P0 spin-orbit states;
eStates 3 5 0. 3 158.5 1 226.5
energyTST energy
  Same as for gpop3tst.
SCFenergy energy
  Sets the SCFenergy in .gpo file.

Output

  A GPOP-format file, basename.gpo, is created.   With "-ath" option in the command line, a template file for the auxiliary thermodynamic input, basename.ath, is also created. (See the manual for gpop4thf for details.)