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
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Best regards.