
Please help me to write the dal file.
I want to calculate the spin orbit coupling constant of Ir(ppy)3, refer to literature (E. Jansson et al. Chemical Physics 333 (2007) 157-167).
I tried to write the input file such as the example file "rsp_lrso", but It didn't work.
1. Should I use the .MCSCF option to calculate the spin-orbit coupling constant?
Cannot I use the just DFT?
2. If I should .MCSCF option, I need to consider the orbital symmetry, however I cannot find the orbital symmetry of Ir(ppy)3.
How can I find the orbital symmetry large molecules such as Ir(ppy)3?
Thanks a lot.
------- rsp_lrso.dal -------
**DALTON INPUT
.RUN RESPONSE
.NEWTRA
**INTEGRALS
.SPIN-ORBIT
**WAVE FUNCTIONS
.MCSCF
*CONFIGURATION INPUT
.SYMMETRY
1
.SPIN MULT
1
.INACTIVE SPACE
3 1 1 0 2 0 0 0
.ELECTRONS
2
.CAS SPACE
0 0 0 0 0 1 1 0
*CI VECTOR
.PLUS COMBINATIONS
*OPTIMIZATION
.DETERMINANTS
**RESPONSE
.TRPFLG
*LINEAR
.SINGLE RESIDUE
.PROPRT
Z1SPNORB
.PROPRT
Z2SPNORB
.ROOTS
0 0 0 1 0 0 0 0
**END OF DALTON INPUT