From owner-chemistry@ccl.net Sat Apr 24 06:27:01 2021
From: "Brian Salter-Duke brian.james.duke-,-gmail.com" <owner-chemistry**server.ccl.net>
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 <brian.james.duke*gmail.com>
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Date: Sat, 24 Apr 2021 19:07:11 +1000
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Sent to CCL by: Brian Salter-Duke [brian.james.duke(!)gmail.com]
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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

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<div dir=3D"ltr">The hydrogen=C2=A0molecule is a 2-electron system, not a 1=
-electron system.</div><br><div class=3D"gmail_quote"><div dir=3D"ltr" clas=
s=3D"gmail_attr">On Sat, Apr 24, 2021 at 3:31 PM sw yao igors2003/<a href=
=3D"http://a163.com">a163.com</a> &lt;<a href=3D"mailto:owner-chemistry- -ccl=
.net">owner-chemistry- -ccl.net</a>&gt; wrote:<br></div><blockquote class=3D"=
gmail_quote" style=3D"margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(20=
4,204,204);padding-left:1ex"><br>
Sent to CCL by: &quot;sw=C2=A0 yao&quot; [igors2003(!)<a href=3D"http://163=
.com" rel=3D"noreferrer" target=3D"_blank">163.com</a>]<br>
I am doing the chemical reactivity study, molecular orbitals being involved=
. Fock <br>
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 <br>
system, the Fock and Hamitonian should be identical. However, the two turn =
out not <br>
the saame: taking=C2=A0 hydrogen molecule ion as an example, calculated by =
Gaussian, the <br>
resultant Fock matrix is quite distinct from the Hamitonian. I do not know =
where it <br>
is wrong. Could anyone show me a way out?<br>
S. Yao, igors2003:-:<a href=3D"http://163.com" rel=3D"noreferrer" target=3D=
"_blank">163.com</a><br>
<br>
<br>
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</blockquote></div><br clear=3D"all"><div><br></div>-- <br><div dir=3D"ltr"=
 class=3D"gmail_signature">Brian Salter-Duke (aka Brian Duke)<br><a href=3D=
"mailto:Brian.James.Duke- -gmail.com" target=3D"_blank">Brian.James.Duke- -gmai=
l.com</a></div>

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From owner-chemistry@ccl.net Sat Apr 24 07:02:00 2021
From: "Igors Mihailovs igorsm() cfi.lu.lv" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL:G: the difference between hamitonian and fock matrix
Message-Id: <-54310-210424062811-11045-fzytWdi9mKuanKmMLKh7gg(!)server.ccl.net>
X-Original-From: Igors Mihailovs <igorsm%a%cfi.lu.lv>
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Date: Sat, 24 Apr 2021 13:27:53 +0300
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Sent to CCL by: Igors Mihailovs [igorsm^_^cfi.lu.lv]
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Dear Mr=2E Yao,

I think You are missing the fact that the overlap matrix is non-identity o=
ne in real-world calculations because (at least for polyatomic molecules) t=
he basis set is not completely orthogonal=2E Maybe for a single atom and mi=
nimal basis they would be equal (I think so but please correct me somebody =
if I am wrong)=2E

Best regards,
Igors Mihailovs




On 24 April 2021 05:56:21 EEST, "sw yao igors2003/a163=2Ecom" <owner-chemi=
stry~~ccl=2Enet> wrote:
>
>Sent to CCL by: "sw  yao" [igors2003(!)163=2Ecom]
>I am doing the chemical reactivity study, molecular orbitals being
>involved=2E Fock=20
>matrix element was assumed the atomic orbital energy, the Hamitonian
>plus=20
>interaction with other electrons=2E Along this line, I believe, for any
>one-electron=20
>system, the Fock and Hamitonian should be identical=2E However, the two
>turn out not=20
>the saame: taking  hydrogen molecule ion as an example, calculated by
>Gaussian, the=20
>resultant Fock matrix is quite distinct from the Hamitonian=2E I do not
>know where it=20
>is wrong=2E Could anyone show me a way out?
>S=2E Yao, igors2003:-:163=2Ecom
>
>
>
>-=3D This is automatically added to each message by the mailing script =
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<html><head></head><body>Dear Mr=2E Yao,<br><br>I think You are missing the=
 fact that the overlap matrix is non-identity one in real-world calculation=
s because (at least for polyatomic molecules) the basis set is not complete=
ly orthogonal=2E Maybe for a single atom and minimal basis they would be eq=
ual (I think so but please correct me somebody if I am wrong)=2E<br><br>Bes=
t regards,<br>Igors Mihailovs<br><br><br><br><br><div class=3D"gmail_quote"=
>On 24 April 2021 05:56:21 EEST, "sw yao igors2003/a163=2Ecom" &lt;owner-ch=
emistry~~ccl=2Enet&gt; wrote:<blockquote class=3D"gmail_quote" style=3D"marg=
in: 0pt 0pt 0pt 0=2E8ex; border-left: 1px solid rgb(204, 204, 204); padding=
-left: 1ex;">
<pre class=3D"k9mail"><br>Sent to CCL by: "sw  yao" [igors2003(!)163=2Ecom=
]<br>I am doing the chemical reactivity study, molecular orbitals being inv=
olved=2E Fock <br>matrix element was assumed the atomic orbital energy, the=
 Hamitonian plus <br>interaction with other electrons=2E Along this line, I=
 believe, for any one-electron <br>system, the Fock and Hamitonian should b=
e identical=2E However, the two turn out not <br>the saame: taking  hydroge=
n molecule ion as an example, calculated by Gaussian, the <br>resultant Foc=
k matrix is quite distinct from the Hamitonian=2E I do not know where it <b=
r>is wrong=2E Could anyone show me a way out?<br>S=2E Yao, igors2003:-:163=
=2Ecom<br><br><br><br>-=3D This is automatically added to each message by t=
he mailing script =3D-<br>To recover the email address of the author of the=
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From owner-chemistry@ccl.net Sat Apr 24 08:17:00 2021
From: "Igors Mihailovs igorsm[-]cfi.lu.lv" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL:G: the difference between hamitonian and fock matrix
Message-Id: <-54311-210424081527-13997-bgj50NKoteMqZ8yukoU1Tg:server.ccl.net>
X-Original-From: Igors Mihailovs <igorsm[-]cfi.lu.lv>
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Sent to CCL by: Igors Mihailovs [igorsm[#]cfi.lu.lv]
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Me fool=2E The talk was about the ONE-ELECTRON Hamiltonian=2E

Thank You, Dr=2E Salter-Duke!

Best regards,
Igors Mihailovs


On 24 April 2021 12:07:11 EEST, "Brian Salter-Duke brian=2Ejames=2Eduke-,-=
gmail=2Ecom" <owner-chemistry^_^ccl=2Enet> wrote:
>The hydrogen molecule is a 2-electron system, not a 1-electron system=2E
>
>On Sat, Apr 24, 2021 at 3:31 PM sw yao igors2003/a163=2Ecom <
>owner-chemistry%%ccl=2Enet> wrote:
>
>>
>> Sent to CCL by: "sw  yao" [igors2003(!)163=2Ecom]
>> I am doing the chemical reactivity study, molecular orbitals being
>> involved=2E Fock
>> matrix element was assumed the atomic orbital energy, the Hamitonian
>plus
>> interaction with other electrons=2E Along this line, I believe, for any
>> one-electron
>> system, the Fock and Hamitonian should be identical=2E 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=2E I do not
>know
>> where it
>> is wrong=2E Could anyone show me a way out?
>> S=2E Yao, igors2003:-:163=2Ecom>
>>
>>
>
>--=20
>Brian Salter-Duke (aka Brian Duke)
>Brian=2EJames=2EDuke%%gmail=2Ecom

--=20
Sent from my Android device with K-9 Mail=2E Please excuse my brevity=2E
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<html><head></head><body>Me fool=2E The talk was about the ONE-ELECTRON Ham=
iltonian=2E<br><br>Thank You, Dr=2E Salter-Duke!<br><br>Best regards,<br>Ig=
ors Mihailovs<br><br><br><div class=3D"gmail_quote">On 24 April 2021 12:07:=
11 EEST, "Brian Salter-Duke brian=2Ejames=2Eduke-,-gmail=2Ecom" &lt;owner-c=
hemistry^_^ccl=2Enet&gt; wrote:<blockquote class=3D"gmail_quote" style=3D"mar=
gin: 0pt 0pt 0pt 0=2E8ex; border-left: 1px solid rgb(204, 204, 204); paddin=
g-left: 1ex;">
<div dir=3D"ltr">The hydrogen&nbsp;molecule is a 2-electron system, not a =
1-electron system=2E</div><br><div class=3D"gmail_quote"><div dir=3D"ltr" c=
lass=3D"gmail_attr">On Sat, Apr 24, 2021 at 3:31 PM sw yao igors2003/<a hre=
f=3D"http://a163=2Ecom">a163=2Ecom</a> &lt;<a href=3D"mailto:owner-chemistr=
y%%ccl=2Enet">owner-chemistry%%ccl=2Enet</a>&gt; wrote:<br></div><blockquot=
e class=3D"gmail_quote" style=3D"margin:0px 0px 0px 0=2E8ex;border-left:1px=
 solid rgb(204,204,204);padding-left:1ex"><br>
Sent to CCL by: "sw&nbsp; yao" [igors2003(!)<a href=3D"http://163=2Ecom" r=
el=3D"noreferrer" target=3D"_blank">163=2Ecom</a>]<br>
I am doing the chemical reactivity study, molecular orbitals being involve=
d=2E Fock <br>
matrix element was assumed the atomic orbital energy, the Hamitonian plus =
<br>
interaction with other electrons=2E Along this line, I believe, for any on=
e-electron <br>
system, the Fock and Hamitonian should be identical=2E However, the two tu=
rn out not <br>
the saame: taking&nbsp; hydrogen molecule ion as an example, calculated by=
 Gaussian, the <br>
resultant Fock matrix is quite distinct from the Hamitonian=2E I do not kn=
ow where it <br>
is wrong=2E Could anyone show me a way out?<br>
S=2E Yao, igors2003:-:<a href=3D"http://163=2Ecom" rel=3D"noreferrer" targ=
et=3D"_blank">163=2Ecom</a><br>
<br>
<br>
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