From owner-chemistry $#at#$ ccl.net Sat Apr 24 06:27:01 2021 From: "Brian Salter-Duke brian.james.duke-,-gmail.com" To: CCL Subject: CCL:G: the difference between hamitonian and fock matrix Message-Id: <-54309-210424050730-12934-dV8PwI867S3IVPIMw2bkYw**server.ccl.net> X-Original-From: Brian Salter-Duke Content-Type: multipart/alternative; boundary="0000000000008358b605c0b43da5" Date: Sat, 24 Apr 2021 19:07:11 +1000 MIME-Version: 1.0 Sent to CCL by: Brian Salter-Duke [brian.james.duke(!)gmail.com] --0000000000008358b605c0b43da5 Content-Type: text/plain; charset="UTF-8" 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 --0000000000008358b605c0b43da5 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
The hydrogen=C2=A0molecule 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=C2=A0 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 <= br> interaction with other electrons. Along this line, I believe, for any one-e= lectron
system, the Fock and Hamitonian should be identical. However, the two turn = out not
the saame: taking=C2=A0 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



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--
Brian Salter-Duke (aka Brian Duke)
Brian.James.Duke- -gmai= l.com
--0000000000008358b605c0b43da5--