From owner-chemistry@ccl.net Fri Apr 23 23:54:00 2021
From: "sw yao igors2003/a\163.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL:G: the difference between hamitonian and fock matrix
Message-Id: <-54308-210423225622-2302-l0o1/zYzWwGvVfzY6L4t+Q:server.ccl.net>
X-Original-From: "sw  yao" <igors2003|,|163.com>
Date: Fri, 23 Apr 2021 22:56:21 -0400


Sent to CCL by: "sw  yao" [igors2003(!)163.com]
I am doing the chemical reactivity study, molecular orbitals being involved. Fock 
matrix element was assumed the atomic orbital energy, the Hamitonian plus 
interaction with other electrons. Along this line, I believe, for any one-electron 
system, the Fock and Hamitonian should be identical. However, the two turn out not 
the saame: taking  hydrogen molecule ion as an example, calculated by Gaussian, the 
resultant Fock matrix is quite distinct from the Hamitonian. I do not know where it 
is wrong. Could anyone show me a way out?
S. Yao, igors2003###163.com