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We have a package built on top of pyscf, based on this work https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c02181. The package can be accessed at https://github.com/xubwa/socutils |
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@xubwa would it be easy for you to include SFDC or X2CMF in that PySCF extension? The public version of CFOUR doesn't allow us to use the SFREE keyword, and DIRAC offers something slightly different from CFOUR's SFDC. |
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Often times an empirical correction/scaling factor is added to the one-electron x2c transformation to approximate two-electron terms.
These two works for example, https://doi.org/10.1063/1.5091807 and https://doi.org/10.1063/1.4962422
Is this treatment included in PySCF's implementation, or does the x2c() module only perform the one-electron transformation w/o any two-electron corrections?
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