how to do the excited calculation with ADF package?
- From: "Wei Haiyan" <weihy !=! hpsv.pku.edu.cn>
- Subject: how to do the excited calculation with ADF package?
- Date: Mon, 4 Apr 2005 01:13:38 +0800
hello,
Does someone know how to do the excited calculation in ADF package?
For example, i want to deal with the transition metal complex:[NH3)5Ru-
Pyrazine-Ru(NH3)5]5+, the ground state is calculated to be a single
electron occupying in the Ru-dxz orbital, and zero electron occupying
Ru-dz2 orbital, then i want to get the excited state with exciting the
electron in Ru-dxz orbital to Ru-dz2 orbital? how to get the excited
state?
Thank you very much!
----------------------------------
HaiYan Wei
Ph. D.
College of Chemistry and Molecular Engineering
Peking University, Beijing 100871,
P. R. China
Tel: 86-10-6276-5703
Email: weihy !=! hpsv.pku.edu.cn