Excited state energy of He
I am trying to find the excited states and the transition dipole moment of He atom. My .mol file looks like this
BASIS cc-pVDZ
1 0 Y X Z 1.00D-15
2.0 2
He 0.0000000000000000 0.0000000000000000 0.00000000000000000\
He 0.0000000000000000 0.0000000000000000 1.50000000000000000
and the .dal file is,
**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
.CC
*CC INPUT
.CCSD
.AO-SOPPA
**PROPERTIES
.SOPPA
.EXCITA
*SOPPA
.AOHRP
.DCRPA
.AOSOP
.AOCC2
.AOSOC
*EXCITA
.DIPSTR
.ROTVEL
!.TRIPLET
.NEXCITA
5 0 0 0 0 0 0 0
**END OF DALTON INPUT
However, the excited state energies are very large as compared to experimental values.
Singlet electronic excitation energies --------------------------------------
========================================
Sym. Mode Frequency Frequency
ex. st. No. (au) (eV)
----------------------------------------
1 1 1.346724 36.646228
1 2 1.583838 43.098436
1 3 2.040985 55.538030
1 4 2.040985 55.538030
1 5 2.133636 58.059200
========================================
Can someone suggest a fix?
Edited by Jógvan Magnus Haugaard Olsen