Dear colleagues,
I want to estimate how strong would the excited states be stabilized / destabilized by an external electric field. So as I understand I need to find the dipole moments for the states of interest, which are two: locally excited state and a charge transfer state.
So do I simply optimize the excited state with "opt td=(nstates=10,root=2) functional/basis set"? But then I only get one dipole moment?
Thanks,
Dima.
Using such as "# PBE1PBE/6-311G* TD(nstates=10,root=5) density", the finally outputted dipole moment will correspond to the 5th excited state.
However, if you want to simultaneously obtain dipole moment for a batch of excited states, the easiest way should be using Multiwfn (http://sobereva.com/multiwfn), in this case you only need to perform TDDFT calculation by Gaussian once. Please check Section 3.21.5 of Multiwfn manual for detail and example. (more specifically, the excited state dipole moment derived in this way correpsonds to "density=rhoci" keyword in Gaussian)
Dear Dima,
You may use the following line as an example:
#P Opt TD (Dirict,Singlet) B3LYP/6-31G* Current =Density
For more on the calculations of dipole moments of excited states please see the following link which contains an answer from Gaussian tech.team about the same question as yours:
http://www.ccl.net/chemistry/resources/messages/2010/01/25.008-dir/index.html
Hoping this will be helpful,
Rafik
for getting the out data of dipole moment obtain with CIS method (exited state dipole moment) using Gaussian program, I suggest you to use this bash command
egrep "Tot*=|Population" *.log
For example you can write it as:
grep "Tot*=" *.log|
gawk ' BEGIN { currline = 1 }
{if (currline%3==0){print $9}
currline = currline + 1}'
Thank you all for help,
well, I am not really a theoretician... actually not at all. So not sure if I can follow your instructions.
But I know how to optimize the geometry of an excited state. By default it is the lowest state, as I understand. This gives me both the energy of the state and apparently the dipole moment. Can I just repeat this for the second excited state?
Regards,
Dumitru.
Using such as "# PBE1PBE/6-311G* TD(nstates=10,root=5) density", the finally outputted dipole moment will correspond to the 5th excited state.
However, if you want to simultaneously obtain dipole moment for a batch of excited states, the easiest way should be using Multiwfn (http://sobereva.com/multiwfn), in this case you only need to perform TDDFT calculation by Gaussian once. Please check Section 3.21.5 of Multiwfn manual for detail and example. (more specifically, the excited state dipole moment derived in this way correpsonds to "density=rhoci" keyword in Gaussian)
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