<x**2> diffuseness

[julien racine]

Hello xmvb users,

I would like to know the information of <x**2>. The diffuseness value can be obtain by xmvb calculation (cf: W. Wu, H. Zhang, B. Braïda et al. Theor Chem Acc, 2014 133:1441). But I did not found it in manual. So how can I use it with xmvb ?

Thank you very much, Julien.

[应富鸣]

Dear Julien,

<x**2> is the expectation value of x**2 quadruple. It was actually obtained by a modified GAMESS-XMVB and not included in the standard program.

Best regards,

在 2015年7月20日星期一 UTC+8下午4:56:05，julien racine写道：