Multiwfn forum / Charge and and Multiplicity

Re: Charge and and Multiplicity

dummy@example.com (may01dz) — Mon, 25 May 2020 12:44:09 +0000

well, Much appreciated for these illuminations.

sobereva wrote:

Whether the chloride ion is considered or not, the spin multiple is 1.
It is best to take the chloride ion into account.
PBE0/6-311G* should be adequate to produce satisfactory UV-Vis spectrum for this system.

Re: Charge and and Multiplicity

dummy@example.com (sobereva) — Mon, 25 May 2020 00:01:14 +0000

Whether the chloride ion is considered or not, the spin multiple is 1.

It is best to take the chloride ion into account.

PBE0/6-311G* should be adequate to produce satisfactory UV-Vis spectrum for this system.

Charge and and Multiplicity

dummy@example.com (may01dz) — Sun, 24 May 2020 14:51:34 +0000

Hello,
I want to simulate the UV-visible spectrum of the “1-Allyl-3-methylimidazolium chloride” molecule.

My problem is with the chloride ion:

If I take into account the chlorine ion, the charge of the molecule will be zero and its multiplicity is a doublet, whereas, if I do not consider it, the charge is equal +1 and its multiplicity is a singlet.

Do I take into account the chlorine ion or not?

What is the appropriate "level of theory" to address this type of problem (simulate the UV-visible spectrum) for this type of system?

thank you very much