From owner-chemistry@ccl.net Sun Sep 4 03:57:01 2011 From: "Youzhao Lan lyzhao^^zjnu.cn" To: CCL Subject: CCL: How to calculate the derivative of one-electron Hamiltonian integral Message-Id: <-45385-110904035526-26582-r0WtUc0cu3KQJ0sCan23UQ++server.ccl.net> X-Original-From: "Youzhao Lan" Date: Sun, 4 Sep 2011 03:55:23 -0400 Sent to CCL by: "Youzhao Lan" [lyzhao[#]zjnu.cn] Dear All, I want to calculate the dipole moment by using the first derivative of energy with respect to electric field. So, I need the derivative of one-electron Hamiltonian integral with respect to electric field. Could you give me some references for implementing this derivative? The explicit expressions are welcome. Any help will be appreciated. Best regards, Youzhao Lan Institute of Physical Chemistry, Zhejiang Normal University, 321004, China. From owner-chemistry@ccl.net Sun Sep 4 06:50:00 2011 From: "Jun Zhang coolrainbow,yahoo.cn" To: CCL Subject: CCL: How to calculate the derivative of one-electron Hamiltonian integral Message-Id: <-45386-110904064825-6806-id/b+IpiyAG83YmFaZ91/A|a|server.ccl.net> X-Original-From: Jun Zhang Content-Type: multipart/alternative; boundary="0-573310185-1315133294=:78903" Date: Sun, 4 Sep 2011 18:48:14 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: Jun Zhang [coolrainbow(!)yahoo.cn] --0-573310185-1315133294=:78903 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hello Youzhao:=0A=C2=A0=0AThe dipole moment operator is -e*r (e: charge), s= o the integral is (Fz is the=C2=A0z component of electric field):=0A=C2=A0= =0ADI/DFz =3D=C2=A0 -=C2=A0 a, b are the atomic basis function=0A=0A= ----------------------------------------------------------------=0AJun Zhan= g (coolrainbow*yahoo.cn)=0AComputational Chemistry Group=0ANo.94, Weijinlu= =0ANankai University =0ATianjin, China=0A=0A=E5=8F=91=E4=BB=B6=E4=BA=BA=EF= =BC=9A Youzhao Lan lyzhao^^zjnu.cn =0A=E6=94=B6=E4= =BB=B6=E4=BA=BA=EF=BC=9A "Zhang, Jun " =0A=E5= =8F=91=E9=80=81=E6=97=A5=E6=9C=9F=EF=BC=9A 2011=E5=B9=B49=E6=9C=884=E6=97= =A5, =E6=98=9F=E6=9C=9F=E6=97=A5, =E4=B8=8B=E5=8D=88 3:55=0A=E4=B8=BB=E9=A2= =98: CCL: How to calculate the derivative of one-electron Hamiltonian integ= ral=0A=0A=0ASent to CCL by: "Youzhao=C2=A0 Lan" [lyzhao[#]zjnu.cn]=0ADear A= ll,=0A=C2=A0 I want to calculate the dipole moment by using the first deriv= ative of energy with respect to electric field. So, I need the derivative o= f one-electron Hamiltonian integral with respect to electric field.= Could you give me some references for implementing this derivative? The ex= plicit expressions are welcome.=0AAny help will be appreciated.=0A=0ABest r= egards,=0AYouzhao Lan=0AInstitute of Physical Chemistry,=0AZhejiang Normal = University, =0A321004, China.=0A=0A=0A=0A-=3D This is automatically added t= o each message by the mailing script =3D-=0ATo recover the email address of= the author of the message, please change=0Athe strange characters on the t= op line to the * sign. You can also=0Alook up the X-Original-From: line in = the mail header.=0A=0A=0A= =C2=A0 =C2=A0 =C2=A0=0A=0AE= -mail to administrators: CHEMISTRY-REQUEST*ccl.net or use=0A=C2=A0 =C2=A0 = =C2=A0=0A=0ASubscribe/Unsub= scribe: =0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.shtm= l=0A=0A=0A=0AJob: htt= p://www.ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/announ= cements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/sea= rchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error, che= ck:=0A=C2=A0 =C2=A0 =C2=A0=0A=0ARTFI: http:= //www.ccl.net/chemistry/aboutccl/instructions/ --0-573310185-1315133294=:78903 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Hello Youz= hao:

The dipole moment= operator is -e*r (e: charge), so the integral is (Fz is the z compone= nt of electric field):

DI/DFz =3D -<a|x|b> a, b= are the atomic basis function

----------------------------------------------------------------
Jun Zh= ang (coolrainbow*yahoo.cn)
Computational Chemistry Group
No.94, Weiji= nlu
Nankai University
Tianjin, China

=E5=8F=91=E4=BB=B6=E4=BA=BA=EF=BC=9A= Youzhao Lan lyzhao^^zjnu.cn <owner-chemistry*ccl.net>
=E6=94=B6=E4=BB=B6=E4=BA=BA=EF=BC=9A = "Zhang, Jun " <coolrainbow*yahoo.cn>
=E5=8F=91=E9=80=81=E6=97=A5=E6=9C=9F=EF=BC=9A 2= 011=E5=B9=B49=E6=9C=884=E6=97=A5, =E6=98=9F=E6=9C=9F=E6=97=A5, =E4=B8=8B=E5= =8D=88 3:55
=E4=B8=BB=E9=A2=98: CCL: How to calculate the derivative of one-electron Hamiltonian i= ntegral

Sent to CCL by: "Youzhao Lan" [lyzhao[#]zjn= u.cn]
Dear All,
I want to calculate the dipole moment by using= the first derivative of energy with respect to electric field. So, I need = the derivative of one-electron Hamiltonian integral <s|h|t> with resp= ect to electric field. Could you give me some references for implementing this derivative? The explicit expressions are welcome.
Any= help will be appreciated.

Best regards,
Youzhao Lan
Institute= of Physical Chemistry,
Zhejiang Normal University,
321004, China.

-=3D This is automatically added to each message by the maili= ng script =3D-
To recover the email address of the author of the message= , please change
the strange characters on the top line to the * sign. Yo= u can also
= E-mail to subscribers: CHEMISTRY*ccl.net or use:
= http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to ad= ministrators: CHEMISTRY-REQUEST*ccl.net or use
= http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subs= cribe/Unsubscribe:
http://www.ccl.net/chemistry/su= b_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announceme= nts/conferences/

Search Messages: http://www.ccl.net/chemi= stry/searchccl/index.shtml

If your mail bounces from CCL with 5.= 7.1 error, check:
http://www.ccl.net/spammers.txt

RTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/

=

--0-573310185-1315133294=:78903--