Author Topic: Set multiplicity on Turbomole  (Read 87 times)

Glxblt76

  • Full Member
  • ***
  • Posts: 26
  • Karma: +0/-0
Set multiplicity on Turbomole
« on: April 22, 2019, 04:47:28 am »
Dear Turbomole developers and users,

We are currently struggling to calculate different multiplicities for a molecule.

We are studying some transition metal complexes and want to try out different multiplicities, for example singlet, triplet, quintet or septet. In Gaussian input file we can write an input line such as 1 3 where the first number is the charge of the molecule (here +1) and the second number is the multiplicity (here a triplet). Is there any way to modify control file, coord file or to use define script to quickly set any multiplicity such as triplet or septet?

We don't find this in the user manual.

What we are specifically interested in is doing ground state geometry optimization of transition metal complexes, which implies comparing energies of different spin states. The method we are using is the default Turbomole one (method BP86 basis set SV(P) with effective core potential for heavy metals)

Thank you in advance  :).

Best regards.

Arnim

  • Developers
  • Sr. Member
  • *
  • Posts: 228
  • Karma: +0/-0
Re: Set multiplicity on Turbomole
« Reply #1 on: April 23, 2019, 11:25:58 am »
Hello,

when you use define and come to this question
DO YOU ACCEPT THIS OCCUPATION ?  DEFAULT=y
Press n and and enter
u 2
for a triplet or
u 4
for a quintet or
u 6
of a septet.
That is chapter 4.3.2 in the manual of version 7.3.

Once you have intial MOs (alpha/beta), you can also edit directly the control file and change the values in
$alpha shells
and
$beta shells
according to your wishes.

In TmoleX you can select the multiplicity in the Molecular Attributes panel.

Cheers,

Arnim