[molpro-user] Atom excitation energies and transition moments

[Pablo Avaria]

Hello,



I need to calculate the excitation energies, dipole and quadrupole transitions moments
between ground and excited states as well as between different excited states for an atom.First I ran some tests for He atom. 

The EOM-CCSD method with the card "eom,-5.1,start=6000.2,save=6000.2,trans=1"
gives the following excitation energies: Results for state  2.1: 20.936 eV Results for state  3.1: 37.788 eV
The first one looks likes the optical forbidden transition 1s^2 1S - 1s2s 1S What about the state 3.1?
The TD-DFT method with the card "df-tddft,orb=2100.2,nexcit=10"gives the following values 25.997 eV and 40.775 eV which I am not able to interpret. 
Are these methods applicable for my problem?Or should I use define each state manually with occ-closed-wf commands and use a method like CASSCF?
Would it possible to get an example, let's say for dipole-allowed 1s^2 1S - 1s2p 1P transition?Thank you in advance for you help!
Pablo

   
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