[Wien] Regarding electron numbers
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Wed Aug 23 09:25:24 CEST 2017
In case.scf :NEC02 and :CHA are the total and valence
electrons, respectively.
On Wednesday 2017-08-23 09:11, mandeep hooda wrote:
>Date: Wed, 23 Aug 2017 09:11:00
>From: mandeep hooda <mandeep103 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] Regarding electron numbers
>
>Dear Wien2k users, The total number of electrons are usually given in scf file. Is there any file containing number of core
>electrons or valence electrons ?. If not, can we calculate the number of core electrons from the total number by any formula or other means ?. Your comments
>will be appreciable. Thanking you in advance
>
>Mandeep Kumar Hooda
>Physics Scholar
>
>
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