CCL:G: the difference between hamitonian and fock matrix

From: Brian Salter-Duke <brian.james.duke*gmail.com>
Subject: CCL:G: the difference between hamitonian and fock matrix
Date: Sat, 24 Apr 2021 19:07:11 +1000

The hydrogen molecule is a 2-electron system, not a 1-electron system.
 On Sat, Apr 24, 2021 at 3:31 PM sw yao igors2003/a163.com <
 owner-chemistry- -ccl.net> wrote:
 >
 > 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>
 >
 >
 --
 Brian Salter-Duke (aka Brian Duke)
 Brian.James.Duke- -gmail.com