How can I tell what orbitals are involved in a excitation

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dnoci001
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First name(s): Dominique
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How can I tell what orbitals are involved in a excitation

Post by dnoci001 » 11 Mar 2016, 04:43

When I run a excitation calculation using TDDFT
I get out put like this

@ Singlet electronic excitation energies
--------------------------------------

========================================
Sym. Mode Frequency Frequency
ex. st. No. (au) (eV)
----------------------------------------
1 1 0.145385 3.956133
1 2 0.214431 5.834958
1 3 0.233420 6.351695
1 4 0.250456 6.815254
1 5 0.252153 6.861438
1 6 0.254545 6.926528
1 7 0.262552 7.144400
1 8 0.269065 7.321637
1 9 0.284731 7.747928
1 10 0.285641 7.772685
1 11 0.288641 7.854327
1 12 0.294629 8.017268
1 13 0.297708 8.101038
1 14 0.302035 8.218783
1 15 0.313510 8.531037
1 16 0.322610 8.778674
1 17 0.323339 8.798503
1 18 0.332293 9.042161
1 19 0.333604 9.077833
1 20 0.341138 9.282831
========================================

Is there a command to include my input file that will give information about which orbitals are involved in each excitation?

dnoci001
Posts: 8
Joined: 06 May 2015, 00:49
First name(s): Dominique
Middle name(s): Vincent
Last name(s): Nocitio
Affiliation: University of California Riverside
Country: United States

Re: How can I tell what orbitals are involved in a excitatio

Post by dnoci001 » 11 Mar 2016, 05:15

Content of the .dal input file
----------------------------------

**DALTON INPUT
.RUN PROPERTIES
.DIRECT
.PEQM
*PEQM
**WAVE FUNCTIONS
.DFT
B3LYP
**PROPERTIES
.EXCITA
*EXCITA
.DIPSTR
.NEXCIT
20
**END OF DALTON


Content of the .mol file
----------------------------

BASIS
aug-cc-pVDZ
Comment 1
Comment 2
Atomtypes=3 Angstrom Cartesian
Charge=8.0 Atoms=1
O -1.79730100 -0.12362000 -0.00060900
Charge=6.0 Atoms=3
C -0.67786200 0.35176500 0.00024400
C 0.56205800 -0.44807300 0.00027500
C 1.76721700 0.14106800 0.00002800
Charge=1.0 Atoms=4
H -0.52766500 1.45874900 0.00108200
H 0.44372100 -1.53389100 0.00061700
H 2.69324700 -0.43400600 0.00016800
H 1.86062500 1.22955200 -0.00028300

erik
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First name(s): Erik
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Affiliation: University of Southern Denmark
Country: Denmark
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Re: How can I tell what orbitals are involved in a excitatio

Post by erik » 11 Mar 2016, 09:33

Hi,

I would suggest to instead of "PROPERTIES" use the RESPONSE module of DALTON (see example input below)
For an excitation energy they do the same, but in the RESPONSE module you can set a higher print flag which would give the desired information about the response vectors (i.e. which orbital rotations/transitions that are dominant in the given excitation)
- it is possible that the PROPERTIES module can do something similar, but I don't whether this can be easily done from the input

*DALTON INPUT
.RUN RESPONSE
.DIRECT
.PEQM
*PEQM!
**WAVE FUNCTIONS
.DFT
B3LYP
**RESPONSE
*LINEAR
.SINGLE RESIDUE
.THCPP
5.0d-04
.DIPLEN
.DIPVEL
.ROOTS
20 ! Number of excitations ...
.PRINT
4 ! With this print level, I would guess that you got the desired information
**END OF DALTON INPUT

Good luck !

--Erik

taylor
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First name(s): Peter
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Affiliation: Tianjin University
Country: China

Re: How can I tell what orbitals are involved in a excitatio

Post by taylor » 11 Mar 2016, 12:56

Can i just point out, as I have done times without number on this forum, that the notion that TD-DFT, in any basis, is almost certainly incapable of describing 20 excited states of any system. Think multiply-excited states, for example...

I note your molecule seems almost planar, based on your input geometry (please post outputs as attachments, or if necessary inputs formatted as code --- most Email clients mangle inline-posted inputs), should it in fact be planar? Is this some departure from planarity from using a builder?

Best regards
Pete

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