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

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
i_kang
Posts: 3
Joined: 13 Nov 2013, 01:19
First name(s): Iljoon
Last name(s): Kang
Affiliation: Pusan National University
Country: Korea, Republic of

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

Post by i_kang » 06 Jan 2014, 10:17

I am a novice at dalton code. :roll:
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
Posts: 145
Joined: 28 Aug 2013, 06:20
First name(s): Olav
Last name(s): Vahtras

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

Post by olav » 08 Jan 2014, 11:13

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
Posts: 3
Joined: 13 Nov 2013, 01:19
First name(s): Iljoon
Last name(s): Kang
Affiliation: Pusan National University
Country: Korea, Republic of

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

Post by i_kang » 08 Jan 2014, 11:44

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
Posts: 145
Joined: 28 Aug 2013, 06:20
First name(s): Olav
Last name(s): Vahtras

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

Post by olav » 09 Jan 2014, 09:21

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
Posts: 31
Joined: 04 Sep 2019, 07:51
First name(s): Hieu
Middle name(s): Dinh
Last name(s): Nguyen
Affiliation: Kunsan Univ
Country: Korea, Republic of

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

Post by ndhieu92 » 06 Oct 2019, 09:39

i_kang wrote:
08 Jan 2014, 11:44
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.

Post Reply

Who is online

Users browsing this forum: No registered users and 12 guests