From owner-chemistry@ccl.net Tue Dec 11 09:44:00 2012 From: "Devendra Mani devdmani10|gmail.com" To: CCL Subject: CCL:G: ortho and para hydrogen Message-Id: <-47989-121211094300-7214-lpRQCuaQAG0QhC413CUmYA^-^server.ccl.net> X-Original-From: Devendra Mani Content-Type: multipart/alternative; boundary=f46d0407166d6976a504d094b20a Date: Tue, 11 Dec 2012 20:12:53 +0530 MIME-Version: 1.0 Sent to CCL by: Devendra Mani [devdmani10 .. gmail.com] --f46d0407166d6976a504d094b20a Content-Type: text/plain; charset=ISO-8859-1 Dear Prof. Mehdi , I appreciate your generous reply. But the input format you have sent is for hydrogen (I=1/2) and deuterium (I=1) isotopes not for ortho and para-molecular hydrogen (o-H2 and p-H2). It will be very helpful if we could get the way for the nuclear spin isomers of molecular hydrogen. Thanks and regards, Devendra On Thu, Dec 6, 2012 at 11:38 PM, Mehdi Esrafili m_esrafili*|*yahoo.com < owner-chemistry~~ccl.net> wrote: > Dear Devendra; > This is my second reply to your question. When I visited Gaussian help > today, I saw an interesting way to difine nuclear parameters such as > isotope, nuclear spin, ... within input file. In order to define these > parameter, in the molecular specification section use : > atomic symbol (Iso=m,Spin=n) x y z (where m is the isotope and n is > nuclear spin in unit of 1/2). > > this is an input for ortho hydrogen: > > %chk=ortho.chk > # hf/3-21g > > Title Card Required > > 0 2 > H(Iso=1,Spin=2) 0.0 0.0 0.0 > > and for para: > > %chk=ortho.chk > # hf/3-21g > > Title Card Required > > 0 2 > H(Iso=1,Spin=1) 0.0 0.0 0.0 > > I hope you find this information helpful. > Best regards > > > > ------------------------------------------------------------------------------------------------------------------------------ > `The man who makes no mistakes does not usually make anything.' > Edward John Phelps (1822-1900) > ------------------------------------------------------------------------------------------------------------------------------ > > Mehdi D. Esrafili, Ph.D. > Assistant Professor of Physical Chemistry > *Current address*: Department of Chemistry, > Faculty of Basic Sciences,University of > Maragheh, Iran. > E-mail 1: m_esrafili[A]yahoo.com > E-mail 2: esrafili[A]maragheh.ac.ir > > ------------------------------------------------------------------------------------------------------------------------------ > > ------------------------------ > *From:* Mehdi Esrafili m_esrafili^_^yahoo.com > *To:* "Esrafili, Mehdi D " > *Sent:* Wednesday, December 5, 2012 9:49 PM > *Subject:* CCL:G: ortho and para hydrogen > > Dear Devendr; > As we know, in Gaussian program we set electronic spin state rather than > nuclear spin state. So, in my opinion, there is no way to define ortho/para > hydrogen atom. > best regards > Mehdi > > > > ------------------------------------------------------------------------------------------------------------------------------ > `The man who makes no mistakes does not usually make anything.' > Edward John Phelps (1822-1900) > ------------------------------------------------------------------------------------------------------------------------------ > > Mehdi D. Esrafili, Ph.D. > Assistant Professor of Physical Chemistry > *Current address*: Department of Chemistry, > Faculty of Basic Sciences,University of > Maragheh, Iran. > E-mail 1: m_esrafili*|*yahoo.com > E-mail 2: esrafili*|*maragheh.ac.ir > > ------------------------------------------------------------------------------------------------------------------------------ > > ------------------------------ > *From:* Devendra Mani devdmani10%x%gmail.com > *To:* "Esrafili, Mehdi D " > *Sent:* Wednesday, December 5, 2012 8:39 PM > *Subject:* CCL:G: ortho and para hydrogen > > Hi, > Is there any way to define ortho (spin I=1) and para (spin I=1/2) > hydrogen spin isomers in gaussian? > > Your suggestions will be highly appreciated. > > > Regards, > Devendra Mani > IISc Bangalore, India > > > > > --f46d0407166d6976a504d094b20a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Prof.=A0Mehdi=A0,=A0
=A0 I app= reciate your generous reply. But the input format you have sent is for hydr= ogen (I=3D1/2) and deuterium (I=3D1) isotopes not for ortho and para-molecu= lar hydrogen (o-H2 and p-H2).=A0
It will be very helpful if we could get the wa= y for the nuclear spin isomers of molecular hydrogen.
Thanks and regards,
Devendra= =A0


On Thu, Dec 6, 2012 at 11:38 PM= , Mehdi Esrafili m_esrafili*|*yahoo.com <owner-chemistry~~ccl.net> wrote:
Dear Devendra;<= /div>
This is my second= reply to your question. When I visited Gaussian help today, I saw an inter= esting way to difine nuclear parameters such as isotope, nuclear spin, ... = within input file. In order to define these parameter, in the molecular spe= cification section use :
atomic symbol (Is= o=3Dm,Spin=3Dn) x=A0 y=A0 z =A0=A0 (where m is the isotope and n is nuclear= spin in unit of 1/2).

this is an input for ortho hydrogen:

%chk=3Dortho.chk
# hf/3-21g
=A0
Title Card Required
=A0
0 2
H(Iso=3D= 1,Spin=3D2) 0.0 0.0 0.0

and for para:
%chk=3Dortho.chk
# hf/3-21g
=A0
Title Card Required
=A0
0 2
H(Iso=3D= 1,Spin=3D1) 0.0 0.0 0.0

I hope you find this information helpful.
Best regards
=A0
=A0
---------= ---------------------------------------------------------------------------= ------------------------------------------=A0=A0
`The man who makes= no mistakes does not usually make anything.'
=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900)
--------------= ---------------------------------------------------------------------------= -------------------------------------
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chemistry= =A0
Current address:=A0Department of Chemistry,
Faculty = of Basic Sciences,University of
Mara= gheh, Iran.
E-mail 1: m_esrafili[A]ya= hoo.com
E-mail 2: esrafili[A]maragheh.ac.ir
<= div>------------------------------= ---------------------------------------------------------------------------= ---------------------

From: Mehdi Esrafili m_esr= afili^_^yahoo.com <ow= ner-chemistry[A]ccl.net>= ;
To: "Esrafili, Me= hdi D " <m_esrafili[A]yahoo.com>
Sent: Wednesday, December 5= , 2012 9:49 PM
Subject: = CCL:G: ortho and para hydrogen

Dear Devendr;
As we know, in Gaussian program we set electronic spin state rather than nu= clear spin state. So, in my opinion, there is no way to define ortho/para h= ydrogen atom.
Mehdi
=A0
=A0
----------------------------------= ---------------------------------------------------------------------------= -----------------=A0=A0
`The= man who makes no mistakes does not usually make anything.'
=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900)
----= ---------------------------------------------------------------------------= -----------------------------------------------
Mehdi D. Esrafili, Ph.D= .
Assi= stant Professor of Physical Chemistry=A0
Current address:=A0Department of Chemistry, =
Faculty of Basic Sciences,University of
Maragheh, Iran.
E-ma= il 1: m_esrafili*|*<= a href=3D"http://yahoo.com" target=3D"_blank">yahoo.com
E-mail 2: esrafili*|*maragheh.ac.ir
-------------------------------------------------------------------= -----------------------------------------------------------

From: Devendra Mani devdma= ni10%x%gmail.com <own= er-chemistry*|*ccl.net>=
To: "Esrafili, Meh= di D " <m_esrafili*|*yahoo.com>
Sent: Wednesday, December 5= , 2012 8:39 PM
Subject: = CCL:G: ortho and para hydrogen

Hi,=A0
=A0Is there any way to define ortho (spin I=3D1) and para (= spin I=3D1/2) hydrogen spin isomers in gaussian?

Y= our suggestions will be highly appreciated.=A0

Regards,
Devendra Mani
IISc Bangalore, India





--f46d0407166d6976a504d094b20a-- From owner-chemistry@ccl.net Tue Dec 11 12:13:00 2012 From: "Hao-Bo Guo guohaobo.:.gmail.com" To: CCL Subject: CCL:G: ortho and para hydrogen Message-Id: <-47990-121211121130-20904-kUVK9JsSt7gUrbvj1Qs8pg^server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=047d7b6225205d5bd904d096c56d Date: Tue, 11 Dec 2012 12:11:21 -0500 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo^_^gmail.com] --047d7b6225205d5bd904d096c56d Content-Type: text/plain; charset=ISO-8859-1 Dear Devendra, As I understand it, basically, two factors are often considered for the nuclear spin isomers: the nuclear magnetic effect and the nuclear volume effect. The former can be detected and predicted by NMR j-coupling, and for the latter, Prof. Chris Cramer's group are doing calculations on it. Please check the supporting info. of this paper: Wiederhold, J. G.; Cramer, C. J.; Daniel, K.; et al. Environ. Sci. Technol. 2010, 44, 4191-4197. regards, Hao-Bo Guo On Tue, Dec 11, 2012 at 9:42 AM, Devendra Mani devdmani10|gmail.com < owner-chemistry*|*ccl.net> wrote: > Dear Prof. Mehdi , > I appreciate your generous reply. But the input format you have sent is > for hydrogen (I=1/2) and deuterium (I=1) isotopes not for ortho and > para-molecular hydrogen (o-H2 and p-H2). > It will be very helpful if we could get the way for the nuclear spin > isomers of molecular hydrogen. > Thanks and regards, > Devendra > > > On Thu, Dec 6, 2012 at 11:38 PM, Mehdi Esrafili m_esrafili*|*yahoo.com < > owner-chemistry:+:ccl.net> wrote: > >> Dear Devendra; >> This is my second reply to your question. When I visited Gaussian help >> today, I saw an interesting way to difine nuclear parameters such as >> isotope, nuclear spin, ... within input file. In order to define these >> parameter, in the molecular specification section use : >> atomic symbol (Iso=m,Spin=n) x y z (where m is the isotope and n is >> nuclear spin in unit of 1/2). >> >> this is an input for ortho hydrogen: >> >> %chk=ortho.chk >> # hf/3-21g >> >> Title Card Required >> >> 0 2 >> H(Iso=1,Spin=2) 0.0 0.0 0.0 >> >> and for para: >> >> %chk=ortho.chk >> # hf/3-21g >> >> Title Card Required >> >> 0 2 >> H(Iso=1,Spin=1) 0.0 0.0 0.0 >> >> I hope you find this information helpful. >> Best regards >> >> >> >> ------------------------------------------------------------------------------------------------------------------------------ >> `The man who makes no mistakes does not usually make anything.' >> Edward John Phelps (1822-1900) >> ------------------------------------------------------------------------------------------------------------------------------ >> >> Mehdi D. Esrafili, Ph.D. >> Assistant Professor of Physical Chemistry >> *Current address*: Department of Chemistry, >> Faculty of Basic Sciences,University of >> Maragheh, Iran. >> E-mail 1: m_esrafili[A]yahoo.com >> E-mail 2: esrafili[A]maragheh.ac.ir >> >> ------------------------------------------------------------------------------------------------------------------------------ >> >> ------------------------------ >> *From:* Mehdi Esrafili m_esrafili^_^yahoo.com >> *To:* "Esrafili, Mehdi D " >> *Sent:* Wednesday, December 5, 2012 9:49 PM >> *Subject:* CCL:G: ortho and para hydrogen >> >> Dear Devendr; >> As we know, in Gaussian program we set electronic spin state rather than >> nuclear spin state. So, in my opinion, there is no way to define ortho/para >> hydrogen atom. >> best regards >> Mehdi >> >> >> >> ------------------------------------------------------------------------------------------------------------------------------ >> `The man who makes no mistakes does not usually make anything.' >> Edward John Phelps (1822-1900) >> ------------------------------------------------------------------------------------------------------------------------------ >> >> Mehdi D. Esrafili, Ph.D. >> Assistant Professor of Physical Chemistry >> *Current address*: Department of Chemistry, >> Faculty of Basic Sciences,University of >> Maragheh, Iran. >> E-mail 1: m_esrafili*|*yahoo.com >> E-mail 2: esrafili*|*maragheh.ac.ir >> >> ------------------------------------------------------------------------------------------------------------------------------ >> >> ------------------------------ >> *From:* Devendra Mani devdmani10%x%gmail.com >> *To:* "Esrafili, Mehdi D " >> *Sent:* Wednesday, December 5, 2012 8:39 PM >> *Subject:* CCL:G: ortho and para hydrogen >> >> Hi, >> Is there any way to define ortho (spin I=1) and para (spin I=1/2) >> hydrogen spin isomers in gaussian? >> >> Your suggestions will be highly appreciated. >> >> >> Regards, >> Devendra Mani >> IISc Bangalore, India >> >> >> >> >> > --047d7b6225205d5bd904d096c56d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Devendra,
As I understand it, basically, two factors are often cons= idered for the nuclear spin isomers: the nuclear magnetic effect and the nu= clear volume effect. The former can be detected and predicted by NMR j-coup= ling, and for the latter, Prof. Chris Cramer's group are doing calculat= ions on it. Please check the supporting info. of this paper:
Wiederhold, J. G.; Cramer, C. J.; Daniel, K.; et al. Environ. Sci. Technol.= 2010, 44, 4191-4197.
regards,
Hao-Bo Guo

On Tue, Dec 11, 2012 at 9:42 AM, Devendra Mani devdmani10|gmail.com <owner-chemistry*|*ccl.net> wrote:
Mehdi=A0,=A0
=A0 I app= reciate your generous reply. But the input format you have sent is for hydr= ogen (I=3D1/2) and deuterium (I=3D1) isotopes not for ortho and para-molecu= lar hydrogen (o-H2 and p-H2).=A0
It wi= ll be very helpful if we could get the way for the nuclear spin isomers of = molecular hydrogen.
Thank= s and regards,
Devendra= =A0


On Thu, Dec 6, 2012 at 11:38 PM= , Mehdi Esrafili m_esrafili*|*yahoo.com <owner-chemistry:+:ccl.net> wrote:
Dear Devendra;<= /div>
This is my second= reply to your question. When I visited Gaussian help today, I saw an inter= esting way to difine nuclear parameters such as isotope, nuclear spin, ... = within input file. In order to define these parameter, in the molecular spe= cification section use :
atomic symbol (Is= o=3Dm,Spin=3Dn) x=A0 y=A0 z =A0=A0 (where m is the isotope and n is nuclear= spin in unit of 1/2).

this is an input for ortho hydrogen:

%chk=3Dortho.chk
# hf/3-21g
=A0
Title Card Required
=A0
0 2
H(Iso=3D= 1,Spin=3D2) 0.0 0.0 0.0

and for para:
%chk=3Dortho.chk
# hf/3-21g
=A0
Title Card Required
=A0
0 2
H(Iso=3D= 1,Spin=3D1) 0.0 0.0 0.0

I hope you find this information helpful.
Best regards
=A0
=A0
---------= ---------------------------------------------------------------------------= ------------------------------------------=A0=A0
`The man who makes= no mistakes does not usually make anything.'
=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900)
--------------= ---------------------------------------------------------------------------= -------------------------------------
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chemistry= =A0
Current address:=A0Department of Chemistry,
Faculty = of Basic Sciences,University of
Mara= gheh, Iran.
E-mail 1: m_esrafili[A]ya= hoo.com
E-mail 2: esrafili[A]maragheh.ac.ir
<= div>------------------------------= ---------------------------------------------------------------------------= ---------------------

From: Mehdi Esrafili m_esr= afili^_^yahoo.com <ow= ner-chemistry[A]ccl.net>= ;
To: "Esrafili, Mehdi D= " <m_esrafili[A]yah= oo.com>
Sent: Wednesday, December 5= , 2012 9:49 PM
Subject: = CCL:G: ortho and para hydrogen

Dear Devendr;
As we know, in Gaussian program we set electronic spin state rather than nu= clear spin state. So, in my opinion, there is no way to define ortho/para h= ydrogen atom.
Mehdi
=A0
=A0
----------------------------------= ---------------------------------------------------------------------------= -----------------=A0=A0
`The= man who makes no mistakes does not usually make anything.'
=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900)
----= ---------------------------------------------------------------------------= -----------------------------------------------
Mehdi D. Esrafili, Ph.D= .
Assi= stant Professor of Physical Chemistry=A0
Current address:=A0Department of Chemistry, =
Faculty of Basic Sciences,University of
Maragheh, Iran.
E-ma= il 1: m_esrafili*|*<= a href=3D"http://yahoo.com" target=3D"_blank">yahoo.com
E-mail 2: esrafili*|*maragheh.ac.ir
-------------------------------------------------------------------= -----------------------------------------------------------

From: Devendra Mani devdma= ni10%x%gmail.com <own= er-chemistry*|*ccl.net>=
To: "Esrafili, Meh= di D " <m_esrafili*|*yahoo.com>
Sent: Wednesday, December 5= , 2012 8:39 PM
Subject: = CCL:G: ortho and para hydrogen

Hi,=A0
=A0Is there any way to define ortho (spin I=3D1) and para (= spin I=3D1/2) hydrogen spin isomers in gaussian?

Y= our suggestions will be highly appreciated.=A0

Regards,
Devendra Mani
IISc Bangalore, India






--047d7b6225205d5bd904d096c56d-- From owner-chemistry@ccl.net Tue Dec 11 13:34:00 2012 From: "Mehdi Esrafili m_esrafili a yahoo.com" To: CCL Subject: CCL:G: ortho and para hydrogen Message-Id: <-47991-121211131215-14426-iSS0aQW3rd4ar2zde82+7Q|-|server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="-613093590-193592965-1355249497=:14130" Date: Tue, 11 Dec 2012 10:11:37 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili###yahoo.com] ---613093590-193592965-1355249497=:14130 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable =0ADear Devendra;=0AThank you very much for your e-mail. But, for deuterium= I guess we should set (iso=3D2) not (iso=3D1)!=0AI am not sure about your = idea. The H(Iso=3D1,Spin=3D2) implies para hydrogen atom not deuterium.=0AS= incerely=0AMehdi=0A=0A=A0=0A=A0=0A-----------------------------------------= ---------------------------------------------------------------------------= ----------=A0=A0=0A`The man who makes no mistakes does not usually make any= thing.'=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900)=0A-----= ---------------------------------------------------------------------------= ---------------------------------------------- =0AMehdi D. Esrafili, Ph.D.= =0AAssistant Professor of Physical Chemistry=A0=0ACurrent address:=A0Depart= ment of Chemistry, =0AFaculty of Basic Sciences,University of=0AMaragheh, I= ran. =0AE-mail 1:m_esrafili]-[yahoo.com=0AE-mail 2: esrafili]-[maragheh.ac.ir= =0A------------------------------------------------------------------------= ------------------------------------------------------ =0A=0A=0A___________= _____________________=0A From: Devendra Mani devdmani10|gmail.com =0ATo: "Esrafili, Mehdi D " = =0ASent: Tuesday, December 11, 2012 6:12 PM=0ASubject: CCL:G: ortho and par= a hydrogen=0A =0A=0ADear Prof.=A0Mehdi=A0,=A0=0A=A0 I appreciate your gener= ous reply. But the input format you have sent is for hydrogen (I=3D1/2) and= deuterium (I=3D1) isotopes not for ortho and para-molecular hydrogen (o-H2= and p-H2).=A0=0AIt will be very helpful if we could get the way for the nu= clear spin isomers of molecular hydrogen.=0AThanks and regards,=0ADevendra= =A0=0A=0A=0AOn Thu, Dec 6, 2012 at 11:38 PM, Mehdi Esrafili m_esrafili*|*ya= hoo.com wrote:=0A=0ADear Devendra;=0A>This is m= y second reply to your question. When I visited Gaussian help today, I saw = an interesting way to difine nuclear parameters such as isotope, nuclear sp= in, ... within input file. In order to define these parameter, in the molec= ular specification section use :=0A>atomic symbol (Iso=3Dm,Spin=3Dn) x=A0 y= =A0 z =A0=A0 (where m is the isotope and n is nuclear spin in unit of 1/2).= =0A>=0A>=0A>this is an input for ortho hydrogen:=0A>=0A>=0A>%chk=3Dortho.ch= k=0A>=0A># hf/3-21g=0A>=A0=0A>Title Card Required=0A>=A0=0A>0 2=0A>H(Iso=3D= 1,Spin=3D2) 0.0 0.0 0.0=0A>=0A>=0A>and for para:=0A>=0A>=0A>%chk=3Dortho.ch= k=0A>=0A># hf/3-21g=0A>=A0=0A>Title Card Required=0A>=A0=0A>0 2=0A>H(Iso=3D= 1,Spin=3D1) 0.0 0.0 0.0=0A>=0A>=0A>I hope you find this information helpful= .=0A>Best regards=0A>=A0=0A>=A0=0A>----------------------------------------= ---------------------------------------------------------------------------= -----------=A0=A0=0A>`The man who makes no mistakes does not usually make a= nything.'=0A>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900)=0A>-= ---------------------------------------------------------------------------= -------------------------------------------------- =0A>Mehdi D. Esrafili, P= h.D.=0A>Assistant Professor of Physical Chemistry=A0=0A>Current address:=A0= Department of Chemistry, =0A>Faculty of Basic Sciences,University of=0A>Mar= agheh, Iran. =0A>E-mail 1:m_esrafili[A]yahoo.com=0A>E-mail 2: esrafili[A]ma= ragheh.ac.ir=0A>-----------------------------------------------------------= ------------------------------------------------------------------- =0A>=0A= >=0A>=0A>________________________________=0A> From: Mehdi Esrafili m_esrafi= li^_^yahoo.com =0A>To: "Esrafili, Mehdi D " =0A>Sent: Wednesday, December 5, 2012 9:49 PM=0A>Subje= ct: CCL:G: ortho and para hydrogen=0A> =0A>=0A>Dear Devendr;=0A>As we know,= in Gaussian program we set electronic spin state rather than nuclear spin = state. So, in my opinion, there is no way to define ortho/para hydrogen ato= m.=0A>best regards=0A>Mehdi=0A>=0A>=A0=0A>=A0=0A>--------------------------= ---------------------------------------------------------------------------= -------------------------=A0=A0=0A>`The man who makes no mistakes does not = usually make anything.'=0A>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (182= 2-1900)=0A>----------------------------------------------------------------= -------------------------------------------------------------- =0A>Mehdi D.= Esrafili, Ph.D.=0A>Assistant Professor of Physical Chemistry=A0=0A>Current= address:=A0Department of Chemistry, =0A>Faculty of Basic Sciences,Universi= ty of=0A>Maragheh, Iran. =0A>E-mail 1:m_esrafili*|*yahoo.com=0A>E-mail 2: e= srafili*|*maragheh.ac.ir=0A>-----------------------------------------------= ---------------------------------------------------------------------------= ---- =0A>=0A>=0A>=0A>________________________________=0A> From: Devendra Ma= ni devdmani10%x%gmail.com =0A>To: "Esrafili, Meh= di D " =0A>Sent: Wednesday, December 5, 2012 8:39 = PM=0A>Subject: CCL:G: ortho and para hydrogen=0A> =0A>=0A>Hi,=A0=0A>=A0Is t= here any way to define ortho (spin I=3D1) and para (spin I=3D1/2) hydrogen = spin isomers in gaussian?=0A>=0A>=0A>Your suggestions will be highly apprec= iated.=A0=0A>=0A>=0A>=0A>=0A>Regards,=0A>Devendra Mani=0A>IISc Bangalore, I= ndia=0A>=0A>=0A>=0A> ---613093590-193592965-1355249497=:14130 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear= Devendra;
Thank you very much for your e-mail. But= , for deuterium I guess we should set (iso=3D2) not (iso=3D1)!
I am not sure about your idea. The H(Iso=3D1,Spin=3D2) implies para hy= drogen atom not deuterium.
Sincerely
Mehd= i
 
 
----------------------------------= ---------------------------------------------------------------------------= -----------------  
`The man who makes no mistakes does n= ot usually make anything.'
      &nbs= p;            &= nbsp;           &nbs= p;  Edward John Phelps (1822-1900)
---------------------------------------------------------------= ---------------------------------------------------------------
Mehdi D= . Esrafili, Ph.D.
Assistant Professor of Physical Chemistry Current address: Department of Chemistry,
<= font face=3D"times new roman, new york, times, serif" size=3D"4">Faculty of= Basic Sciences,University of
Maragheh, Iran.
E-mail 1: m_esrafili]-[yahoo.com
E-mail 2: esrafili]-[maragheh.ac.ir
----------------------------------------------------= --------------------------------------------------------------------------<= /font>

From: Devendra Mani devdmani10|gmail.co= m <owner-chemistry]-[ccl.net>
To: "Esrafili, Mehdi D " <m_esrafili]-[yahoo.com> <= br> Sent: Tuesday, Decembe= r 11, 2012 6:12 PM
Subject: CCL:G: ortho and para hydrogen

=0A
Dear Prof. Mehdi ,&= nbsp;
=0A  I appreciate your gene= rous reply. But the input format you have sent is for hydrogen (I=3D1/2) an= d deuterium (I=3D1) isotopes not for ortho and para-molecular hydrogen (o-H= 2 and p-H2). 
=0A
<= font face=3D"times new roman, new york, times, serif" size=3D"4">It will be= very helpful if we could get the way for the nuclear spin isomers of molec= ular hydrogen.
=0A
Thanks and reg= ards,
=0ADevendra 

=0A

On Thu, Dec 6, 2012 at 11:38 PM, Mehdi Esrafili m_e= srafili*|*= yahoo.com <owner-chemistry:+:ccl.net> wrote:
=0A
Dear De= vendra;
=0A
This is my second reply to your question. When I visited Gaussian help t= oday, I saw an interesting way to difine nuclear parameters such as isotope= , nuclear spin, ... within input file. In order to define these parameter, = in the molecular specification section use :
=0A
atomic symbol (Iso=3Dm,Spin=3Dn) x&= nbsp; y  z    (where m is the isotope and n is nuclear spin = in unit of 1/2).
=0A

=0Athis is an input for ortho hydrogen:

=0A%chk=3Dortho.chk
# hf/3-21g
 <= br>Title Card Required
 
0 2
H(Iso=3D1,Spin=3D2) 0.0 0.0 0.0<= /div>=0A

<= /div>
=0Aand f= or para:

= =0A%chk=3Dortho.chk
# hf/3-21g
 
Title Card Required
 
0 = 2
H(Iso=3D1,Spin=3D1) 0.0 0.0 0.0
=0A

=0AI hope you find this information helpful.
Best rega= rds
 
 
=0A---------------------------------= ---------------------------------------------------------------------------= ------------------  
`The man who makes no mistakes does = not usually make anything.'
=0A
      =             &nb= sp;            =    Edward John Phelps (1822-1900)
-----------------------= ---------------------------------------------------------------------------= ----------------------------
=0AMehdi D. Esrafili, Ph.D.
Assist= ant Professor of Physical Chemistry 
Current address: D= epartment of Chemistry,
Faculty of Basic Sciences,University of
=0A
Maragheh, Iran.
E-mail 1: = m_esrafili[A]yahoo.com
=0AE-mail 2: esrafili[A]maragheh.ac.ir
------------------------------------------------= ---------------------------------------------------------------------------= ---
=0A

=0A From: Mehdi Esrafili m_esrafili^_^yahoo.com <owne= r-chemistry[A]ccl.net>
To: "= Esrafili, Mehdi D " <m_esrafili[A]yahoo.com>
=0A Sent: Wednesday, December 5, 2012 9:49 PM
= Subject: CCL:G: ortho and para= hydrogen

=0A
Dear Devendr;
=0AAs we know, in Gaussian program we set electronic spin state rather= than nuclear spin state. So, in my opinion, there is no way to define orth= o/para hydrogen atom.
=0Abest regards
Mehdi
 
 
-------= ---------------------------------------------------------------------------= --------------------------------------------  
=0A`The ma= n who makes no mistakes does not usually make anything.'
<= font face=3D"times new roman, new york, times, serif" size=3D"4"> &nbs= p;            &= nbsp;           &nbs= p;       Edward John Phelps (1822-1900)
=0A
--------------------------------------------------------------------= ----------------------------------------------------------
Mehdi D. Esr= afili, Ph.D.
=0A
Assistant Professor of Physical=0A Chemistry <= br>Current address: Department of Chemistry,
= Faculty o= f Basic Sciences,University of
Maragheh, Iran.
=0AE-mail 1= : m_esrafili*|*yahoo.com
=0AE-mail 2: esrafili*|*maragheh.ac.i= r
--------= ---------------------------------------------------------------------------= -------------------------------------------=0A
<= div>
=
=0A From: = Devendra Mani devdmani10%x%gmail.com <owner-chemistry*|*ccl.net>
To: "Esrafili, Mehdi D " <m_esrafili*|= *yahoo.com= >
=0A Sent: Wedn= esday, December 5, 2012 8:39 PM
Su= bject: CCL:G: ortho and para hydrogen

=0A=
Hi, 
 Is there any way to define ortho (spin I=3D1) and = para (spin I=3D1/2) hydrogen spin isomers in gaussian?

=
Your suggestions will be highly appreciated. 


=0A
=0ARegards,
Devendra Mani
IISc = Bangalore, India
=0A




=0A


=
---613093590-193592965-1355249497=:14130-- From owner-chemistry@ccl.net Tue Dec 11 15:14:00 2012 From: "Johannes Poms poms[]student.tugraz.at" To: CCL Subject: CCL:G: ortho and para hydrogen Message-Id: <-47992-121211151055-24943-ojukA5bhWNi+ADWeuLvmUw.:.server.ccl.net> X-Original-From: Johannes Poms Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 11 Dec 2012 21:10:06 +0100 MIME-Version: 1.0 Sent to CCL by: Johannes Poms [poms=-=student.tugraz.at] Dear Devendra, as Mehdi pointed out the Hartree-Fock method is an electronic structure theory, that does not take the nuclear spin into account for the energy or geometry of the molecule (at least in the G09 implementation). Gaussian uses the nuclear spin just for the EPR module to get an estimate on the hyperfine splitting. But there are several limitations: .Hartree-Fock method does not account for electron correlation so the electron spin density at the nucleus is not right .Most Post-HF-methods are not variational so you do not get a better wave function at the nucleus .gaussian orbitals do not full-fill the nuclear cusp condition .to partially overcome this you have to use several tight s-functions, making your own basis set .but the hydrogen molecule is a special case: you cant calculate the potential with a single RHF or UHF wave-function. It is not a matter of RHF/UHF instability, a single Slater determinant wave-function is just no good approximation for the H2 molecule. So you need a multi-reference configuration description of the ground state I fear your requirements are beyond the Gaussian program package capabilities. Best, Johannes Poms > ------------------------------------------------------------------------ > *From:* Mehdi Esrafili m_esrafili^_^yahoo.com > > > *To:* "Esrafili, Mehdi D " > > *Sent:* Wednesday, December 5, 2012 9:49 PM > *Subject:* CCL:G: ortho and para hydrogen > > Dear Devendr; > As we know, in Gaussian program we set electronic spin state > rather than nuclear spin state. So, in my opinion, there is no > way to define ortho/para hydrogen atom. > best regards > Mehdi > ------------------------------------------------------------------------ > *From:* Devendra Mani devdmani10%x%gmail.com > > > *To:* "Esrafili, Mehdi D " > > *Sent:* Wednesday, December 5, 2012 8:39 PM > *Subject:* CCL:G: ortho and para hydrogen > > Hi, > Is there any way to define ortho (spin I=1) and para (spin > I=1/2) hydrogen spin isomers in gaussian? > > Your suggestions will be highly appreciated. > > > Regards, > Devendra Mani > IISc Bangalore, India