CCL:G: hermiticity of the one electron integral matrix
- From: Yonggang Yang <ygyang|*|chemie.fu-berlin.de>
- Subject: CCL:G: hermiticity of the one electron integral
matrix
- Date: Wed, 20 Aug 2008 11:26:09 +0200
Sent to CCL by: Yonggang Yang [ygyang=chemie.fu-berlin.de]
The equation is not correct for arbitrary functions. But it is correct
for any functions in the Hilbert space--square integrable functions. In
a simple way the function value should go to zero when one of the
coordinate is infinity.
On Tue, 2008-08-19 at 06:42 -0400, Shuwen yao lilichemistry]~[yahoo.com
wrote:
> Sent to CCL by: "Shuwen yao" [lilichemistry**yahoo.com]
> As is well known, the kinetic or potential energy matrix of one electron
integral on the gaussian output is a symmetric one, which may be rationalized by
the hermiticity of the operator. But I really can not understand it
mathematically,say, for any two different functions f1 and f2,i doubt the
following quation holds always
> interal of f1*d/d2(f2)=integral of f2*d/d2(f1)
> it will be appreciated very much if you could show me a way out>
>