GPOP reference manual

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.

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 when the energy is calculated by a method with empirical correction for the spin-orbit interaction, for example, G1-G4 and CBS-QB3 methods.

eStates 3  5 0.  3 158.3  1 227.

For the methods without empirical correction, It should be,

eStates 3  5 -78.  3 80.3  1 149.

for the theoretical consistensy, although the difference is in many cases within the accuracy of energy calculations.

energyTST energy

Same as for gpop3tst.

SCFenergy energy

Sets the SCFenergy in .gpo file.

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.)