Dear all, I met one problem while in writing the fdf. I don't know how to guess the cutoff radius. Could someone give me the advice on how to decide the cutoff radius in Block of PAO.Basis? Or from what kind of experimental data or theoretical basis that I can guess the appropriate cutoff radius? Is there any software can help me to get the cutoff radius as the poseudopotential generation was made?
Your advice are greatly appreciated. Best regards, Xiao, David. =================================== Changyong XIAO, David Department of Chemistry National University Of Singapore 3 Science Drive 3, Singapore 117542 Singapore Tel: 6874-7880 (Lab) Fax: (65)67791691 E-mail: [EMAIL PROTECTED] ===================================
