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theochem / denspart

Atoms-in-molecules density partitioning schemes based on stockholder recipe
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how to make MBIS work with def2-ECP? #19

Open wenyan4work opened 1 year ago

wenyan4work commented 1 year ago

Quick question: for atoms with ECP, e.g., Iodine atoms in def2-ECP basis, the electron density distribution is heavily modified by ECP compared to other all-electron basis. The projection to the minimal Slater basis then fails due to the incompatible functional forms between a slater basis and ECP density distribution. Is there a known workaround to circumvent this problem?

tovrstra commented 1 year ago

Thanks for that question. In such cases, I work with reconstructed all-electron densities. These are not available in all QC codes, and the information required is typically not present in wavefunction files (FCHK, WFN, WFX, Molden, etc.). It works quite well with GPAW though.