Couldn't find SCFTYP problem

[Nagat Elkahwagy]

Hi Lucas

Please, I've tried to do MCSCF calculations for LaH molecule using QWalk. I've used gamess on windows platform and I've converted the inp , dat and log files to unix format by   

?dos2unix code . But when I run gamess2qmc, an error " couldn't find SCFTYP" appeared to me . Please, could you help me in this problem

Thank you very much

Regards

Nagat  

[Lucas Wagner]

Hi Nagat,

Our interface with GAMESS is a little awkward for CI and MCSCF calculations; sorry about that. Actually our group has been moving to PySCF. This is under development, though. 

I think that you should first try a simpler calculation than what you're doing. Why not first try a simple CI calculation as documented in the qwalk documentation? Have you gotten that to work? Do you have a particular reason to expect that MCSCF will give you better orbitals? It often doesn't for QMC purposes.

Best,

Lucas

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[Nagat Elkahwagy]

Hi Lucas 

 " Please, I read in your paper "A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules 

that you tried to use MCSCF as initial orbital for MnO and TiO . I just want to try it for some lanthanides

[Lucas Wagner]

Hi Nagat,

Try using just regular CI first, please. MCSCF probably won't help you too much for the lanthanides, unless you're changing the F occupation.

Lucas

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