[Wien] How to do charged system calculation in WIEN2K.

[Pranjal Nandi]

Dear Community,

Hello.

Till date I have always done WIEN2K calculations on a neutral system.

But now, I have a system of 5 Xe atoms. I would like to do the SCF calculations (followed by ELNESS and OPTICS) in three cases.


  1.  Neutral system

  2.  Positively Charged System

  3.  Negatively charged system.


I wanted to kindly know the steps that I must do for 2 and 3 during the initialisation such that the system is charged. After which I will run the SCF, ELNESS and OPTICS packages.

Requesting your kind guidance.

Regards,
Pranjal Nandi
_____________________________________________________



Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informacio confidencial o protegida legalment i s’adreca exclusivament a la persona o entitat destinataria. Si no consteu com a destinatari final o no teniu l’encarrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver.

Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener informacion confidencial o legalmente protegida y esta exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no esta autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener.

This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240603/8cf02acc/attachment.htm>