From owner-chemistry@ccl.net Fri Dec 21 08:30:00 2012 From: "NAND KISHOR GOUR gour_nand[#]rediffmail.com" To: CCL Subject: CCL: Chemistry Message-Id: <-48022-121221013951-3357-7es7j06aK/6xlSNqrj/dug[*]server.ccl.net> X-Original-From: "NAND KISHOR GOUR" Date: Fri, 21 Dec 2012 01:39:49 -0500 Sent to CCL by: "NAND KISHOR GOUR" [gour_nand-#-rediffmail.com] Daer Sir, I have done 2nd order kinetics study in atmoshperic reaction. But in the calcuation of rate constant, the total partition function are how to taken if hindered rotor partition function are involved. > From: Dr. N.K.Gour Deptt. of Chem. DDU Gorakhpur UP India From owner-chemistry@ccl.net Fri Dec 21 09:05:00 2012 From: "J D Whitfield jdwhitfield-$-gmail.com" To: CCL Subject: CCL:G: Unrestricted CASSCF Message-Id: <-48023-121221044159-8026-CMGcOcsWundp9yrs2HKt4g++server.ccl.net> X-Original-From: J D Whitfield Content-Type: multipart/alternative; boundary=047d7b86e45439e7bc04d159a881 Date: Fri, 21 Dec 2012 10:41:51 +0100 MIME-Version: 1.0 Sent to CCL by: J D Whitfield [jdwhitfield%gmail.com] --047d7b86e45439e7bc04d159a881 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable First thanks for the feedback so far. More specific information about my study: I am considering a small CASSCF(4,5) calculation for the triplet state of Be in the TZ Dunning basis. This amounts to FCI for this toy model. I am interested in the natural orbital occupation numbers, but, in this case, the restricted orbitals are not sufficient as the alpha and beta spin orbitals should each have different energy. To Sam, My input script was the following: %Chk=3DCAS1 > #P UCASSCF(4,5)/Gen POP=3DNOAB Density=3DAll > Z=3D4, TZ, FCI 0 3 4 0.0 0.0 0.0 ! TZ (Dunning) EMSL Basis Set Exchange Library ... > The output was: QPErr --- A syntax error was detected in the input line. > #P UCASSCF(4,5)/Gen POP=3DNOA Density=3DAll > ' > Last state=3D"GCL" > TCursr=3D 1046 LCursr=3D 3 To Ljiljana, would using the UHF orbitals be sufficient to obtain a solution where the alpha and beta orbitals are optimized separately. To Nuno, thank for the suggestion but please refer to a specific reference that would discuss the implementation details mundane to CASSCF. I can believe that CASSCF is not implemented in Gaussian using an unrestricted formalism but there is no intrinsic reason why one cannot optimize alpha and beta spin orbitals of the active space separately. Thanks, JDW -- Dr. J. D. Whitfield VCQ Postdoctoral Fellow Vienna Center for Quantum Science and Technology email: james.whitfield||univie.ac.at web: homepage.univie.ac.at/james.whitfield On Thu, Dec 20, 2012 at 10:52 PM, Nuno A. G. Bandeira nuno.bandeira[] ist.utl.pt wrote: > > Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira**ist.utl.pt] > > On 20/12/2012 14:57, J D Whitfield jdwhitfield=3Dgmail.com wrote: > >> Hello CCL'ers >> >> I'm trying to run an unrestricted casscf calculation in gaussian 09 but >> it doesn't seem to accept the UCASSCF keyword. Any suggestions? >> >> >> > Yes. Read a book on quantum chemistry. There is no such thing as a UCASSC= F. > CASSCF is a strictly spin restricted formalism. > > Best wishes, > Nuno > > -- > Nuno A. G. Bandeira, AMRSC > C8 - Centro de Qu=EDmica e Bioqu=EDmica > FCUL, Campo Grande > Lisbon 1749-016 > PORTUGAL > http://www.researcherid.com/**rid/B-6399-2012 > http://pt.linkedin.com/pub/**nuno-a-g-bandeira/47/55a/2aa > -- > > > > -=3D This is automatically added to each message by the mailing script = =3D-> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --047d7b86e45439e7bc04d159a881 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
First thanks for the feedback so far. =A0More s= pecific information about my study:=A0I am considering a small CASSCF(4,5) = calculation for the triplet state of Be in the TZ Dunning basis. =A0This am= ounts to FCI for this toy model. =A0I am interested in the natural orbital = occupation numbers, but, in this case, the restricted orbitals are not=A0su= fficient=A0as the alpha and beta spin orbitals should each have different e= nergy. =A0

To Sam, My input script was the following:

%Chk=3DCAS1
#P UCASSCF(4,5)/Gen POP=3DNOAB Density=3DAll
Z=3D4, TZ, F= CI=A0
=A0
0 3=A0
=A0
4 0.0 0.0 0.0=A0
=A0
=A0! TZ (Dunning) =A0EMSL =A0Basis Set Exc= hange Library
...
=A0
=A0
The= output was:

=A0QPErr --- A syntax erro= r was detected in the input line.
=A0#P UCASSCF(4,5)/Gen POP=3DNOA Density=3DAll
=A0 =A0 '
=A0Last = state=3D"GCL"
=A0TCursr=3D 1046 LCursr=3D =A0 =A03

To=A0Ljiljana, would using the UHF orbitals be sufficient to obtain = a solution where the alpha and beta orbitals are optimized separately.

To Nuno, thank for the suggesti= on but please refer to a specific reference that would discuss the implemen= tation details mundane to CASSCF. =A0I can believe that CASSCF is not imple= mented in Gaussian using an unrestricted formalism but there is no=A0intrin= sic=A0reason why one cannot optimize alpha and beta spin orbitals of the ac= tive space=A0separately.=A0

Thanks,
JDW




=A0

--

Dr. J. D. Whitfield
VCQ Postdoctoral Fellow
V= ienna Center for Quantum Science and Technology





On Thu, Dec 20, 2012 at 10:52 PM, Nuno A= . G. Bandeira nuno.bandeira[]ist.utl.pt <= span dir=3D"ltr"><owner-chemistry||ccl.net> wrote:

Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira**ist.utl.pt]

On 20/12/2012 14:57, J D Whitfield jdwhitfield=3Dgmail.com wrote:
Hello CCL'ers

I'm trying to run an unrestricted casscf calculation in gaussian 09 but= it doesn't seem to accept the UCASSCF keyword. Any suggestions?



Yes. Read a book on quantum chemistry. There is no such thing as a UCASSCF.=
CASSCF is a strictly spin restricted formalism.

Best wishes,
Nuno

--
Nuno A. G. Bandeira, AMRSC
C8 - Centro de Qu=EDmica e Bioqu=EDmica
FCUL, Campo Grande
Lisbon 1749-016
PORTUGAL
h= ttp://www.researcherid.com/rid/B-6399-2012
http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa<= /a>
--



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