[DFTB-Plus-User] Maximum angular momentum for phosphorus in 3ob

José Manuel Vásquez Pérez manuelvsqz at gmail.com
Thu Aug 23 04:56:25 CEST 2018


Dear users of DFTB+

In https://www.dftb.org/parameters/download/3ob/3ob-3-1-cc the maximum
angular momentum for phosphorus is indicated as "p", but for phosphates (or
any pentavalent phosphorus), should I use "d" instead of "p" as maximum
angular momentum? Moreover, would there be any problem if I use "d" instead
of "p" for the maximum angular momentum of trivalent phosphorus too (I
mean, is it ok to use always "d" instead of "p")?

Best regards,

José Manuel
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