Dear all, Could someone give me the advice on how to decide the cutoff radius in Block of PAO.Basis? Or based on what that I could guess the appropriate cutoff radius?
Thank you very much. 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] ===================================
