spin symmetry in the Jastrow factor

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.

spin symmetry in the Jastrow factor

Postby Alan_Todd_Yeates » Mon Aug 13, 2018 5:58 pm

I am performing a vmc_opt calculation on benzene in which I set uu/=dd/=ud in U and F and u/=d in Chi. This appears to give a considerably better energy than uu=dd and u=d. I am concerned that since this is analogous to a spin unrestricted wavefunction, there might be spin contamination present. Is this a real concern, or will the dmc restore spin symmetry? If it is a concern, how do I determine if there is spin contamination and can I project it out?
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