@@MikhailKendin Let me think about it. If you can provide me with an xyz or a cif file for a simple system, small so that it doesn't take that long, it would be great. You are thinking of a CASSCF calculation for magnetic properties? Or something else?
@@niconeuman exactly, I'm interested in CASSCF for orbitally degenerate lanthanides (e.g., Dy3+) and BS-DFT calculations for binuclear gadolinium complexes. I believe that binuclear lanthanide acetates would be valid modelling objects. I can provide you with CIFs within the next few days
Thank you so much for your tutorial! Is there any convenient way to run compound jobs bearing different geometries-e.g. for fragmented initial guess calculations in the case of lanthanide complexes?
I haven't looked at this yet. I assume it is possible, because you can read at any point in the job different xyz files, and you can set each calculation in the compound script to output files with a certain name. For example you can use %base "fragment1" in the first step and then use * xyzfile 0 1 fragment1.xyz in another step. And you can basically do whatever you want with those calculations. if you want to run single points on two fragments of a molecule, you would have to manually create the xyz files for each fragment and the entire molecule. Then you can use orca_mergefrag to join the wavefunction files (.gbw) of each fragment and read that as guess for the complete calculation. I don't know if this is what you were asking for.
If you have ideas for applications of compound methods you would like me to try please leave a comment!
Generation of fragmented initial guess orbitals for lanthanide complexes would be a very useful tutorial - perhaps it can be done via compound job?
@@MikhailKendin Let me think about it. If you can provide me with an xyz or a cif file for a simple system, small so that it doesn't take that long, it would be great. You are thinking of a CASSCF calculation for magnetic properties? Or something else?
@@niconeuman exactly, I'm interested in CASSCF for orbitally degenerate lanthanides (e.g., Dy3+) and BS-DFT calculations for binuclear gadolinium complexes.
I believe that binuclear lanthanide acetates would be valid modelling objects. I can provide you with CIFs within the next few days
Thank you so much for your tutorial! Is there any convenient way to run compound jobs bearing different geometries-e.g. for fragmented initial guess calculations in the case of lanthanide complexes?
I haven't looked at this yet. I assume it is possible, because you can read at any point in the job different xyz files, and you can set each calculation in the compound script to output files with a certain name. For example you can use
%base "fragment1"
in the first step
and then use
* xyzfile 0 1 fragment1.xyz
in another step. And you can basically do whatever you want with those calculations. if you want to run single points on two fragments of a molecule, you would have to manually create the xyz files for each fragment and the entire molecule. Then you can use orca_mergefrag to join the wavefunction files (.gbw) of each fragment and read that as guess for the complete calculation.
I don't know if this is what you were asking for.