Please help me how to write the input file(.dal)

[i_kang]

I am a novice at dalton code.
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

[olav]

1. Yes you can use DFT.

2. Large molecules seldom have symmetry. If there is symmetry in your input geometry Dalton will detect it automatically. To disable symmetry explicitly use the Nosymmetry keyword in the mol file.

The parts of the dal. file that would be relevant for DFT, and the mean-field spin-orbit approximation (recommended ) are

**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.MNF-SO
**WAVE FUNCTIONS
.DFT
B3LYP
**RESPONSE
.TRPFLG
*LINEAR
.SINGLE RESIDUE
.PROPRT
X1MNF-SO
.PROPRT
Y1MNF-SO
.PROPRT
Z1MNF-SO
.ROOTS
1
**END OF DALTON INPUT

Regards,
Olav

[i_kang]

Thank you very much for your rely.

There is another question.
Actually I want to calculate <S1|Hso|T1>.
1. In your dal file, how can I specify the S1 and T1?
2. Can I use .DFT in the case of (Quadradic Response) QR calculation without .MCSCF calculation?

[olav]

1. You would use the same input except
*LINEAR -> *QUADRATIC
.SINGLE RESIDUE -> .DOUBLE RESIDUE

add
.ISPABC
1 0 1

The numbers mean operator spin rank (A) and excited state multiplicites (B and C states) as in <B|A|C>

2. Yes you can use DFT as above, but I don't expect the quality of the results to be comparable with ab initio.

Regards/Olav

[ndhieu92]

Thank you very much for your rely.

There is another question.
Actually I want to calculate <S1|Hso|T1>.
1. In your dal file, how can I specify the S1 and T1?
2. Can I use .DFT in the case of (Quadradic Response) QR calculation without .MCSCF calculation?

May I ask you about this calculation? I tried to use Quadratic Response but I only can see the value of transition moment in the output file.