Transition moments between excited states

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jtravers70
Posts: 13
Joined: 01 Dec 2013, 22:07
First name(s): John
Last name(s): Travers
Affiliation: Boston University
Country: United States

Transition moments between excited states

Post by jtravers70 » 04 Dec 2013, 22:35

Dear Dalton experts

I am trying to compute the transition dipole moment between two excited states using the response module. Following the manual, I used "*QUADRA" and ".DOUBLE RESIDUE". But I did not find a way to define the pair of excite states. Also, I have difficulties to understand the output. I seems only the first excited state was computed (by checking the energy to the linear response calculation), but there is no transition dipole moment. Could you please offer some advice? Thank you!

Best wishes

John

Here is the input:

BASIS
cc-pVDZ
H2O

2 0
8. 1
O 0.0 0.0000000000 0.0
1. 2
H1 1.430 0.0 1.1
H2 -1.430 0.0 1.1

###########################
**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.PROPRINT
**WAVE FUNCTIONS
.DFT
B3LYP
**RESPONSE
*LINEAR
.SINGLE RESIDUE
.ROOTS
3
.DIPLEN
*QUADRA
.DIPLEN
.DOUBLE RESIDUE
**END OF DALTON INPUT

lyzhao
Posts: 74
Joined: 11 Nov 2013, 00:36
First name(s): Youzhao
Last name(s): Lan
Affiliation: Institute of Physical Chemistry
Country: China

Re: Transition moments between excited states

Post by lyzhao » 05 Dec 2013, 03:11

try
.ROOTS
3 3 3 3

because H2O is C2v symmetry

jtravers70
Posts: 13
Joined: 01 Dec 2013, 22:07
First name(s): John
Last name(s): Travers
Affiliation: Boston University
Country: United States

Re: Transition moments between excited states

Post by jtravers70 » 05 Dec 2013, 03:18

Yes, H2O is of C2v, but in my input I have turned the symmetry off.

olav
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Last name(s): Vahtras

Re: Transition moments between excited states

Post by olav » 08 Dec 2013, 02:36

Hi
Move ROOTS input to the QUADRATIC section after DOUBLE RESIDUE. Then transition moments are calculated between all combinations of excited states.
e.g. with ROOTS=3 you get all 1-1 1-2 1-3 2-2 2-3 3-3. In the diagonal case you must consider that the calculated value is the shift of the expectation value in the excited state relative to the ground state, e.g. <1|z|1> - <0|z|0>

Regards,
Olav

jtravers70
Posts: 13
Joined: 01 Dec 2013, 22:07
First name(s): John
Last name(s): Travers
Affiliation: Boston University
Country: United States

Re: Transition moments between excited states

Post by jtravers70 » 08 Dec 2013, 02:45

Thanks!

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