[ADF-LIST]旋转轨道非可折叠和与鼻子的共线

加东汉金 Joonghankim在Catholic.ac.kr.
星期一8 02:07:42 CET 2021

Dear ADF users I'm performing geometry optimizations for open shell species using spin-orbit DFT with collinear and noncollinear methods.Do I have to use 'NOSYM' key in the geometry optimizations using such methods?According to the web page (//www.tofoba.com/doc/ADF/Input/Electronic_Configuration.html), 'NOSYM' key seems to be mandatory for those calculations.But, the geometry optimizations without 'NOSYM' key were well done. Thank you in advance. Best regards, Joonghan Kim 


-- Joonghan Kim, Ph. D.----------------------------------------------------------------------------------------------Associate ProfessorDepartment of ChemistryThe Catholic University of KoreaBucheon, Gyunggi-do 420-743, Korea(Tel)+82-2-2164-4338(Fax)+82-2-2164-4764(E-mail)  Joonghankim在Catholic.ac.kr. , <a style="color: rgb(17, 85, 204);" href="mailto:quantum99 at gmail.com" target="_blank">quantum99 at gmail.com----------------------------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <//lists.tofoba.com/pipermail/adflist/attachments/20210308/529347f9/attachment.html>


有关Adflist邮件列表的更多信息