From owner-chemistry@ccl.net Fri Feb 6 09:54:00 2009 From: "Andy Kerridge a.kerridge- -gmail.com" To: CCL Subject: CCL:G: Changing k-point mesh in Gaussian Message-Id: <-38564-090206091629-27175-81+17j4dScK9Hg7UX0c+Ew^server.ccl.net> X-Original-From: "Andy Kerridge" Date: Fri, 6 Feb 2009 09:16:25 -0500 Sent to CCL by: "Andy Kerridge" [a.kerridge],[gmail.com] Hi, I'm running PBC calculations in Gaussian, and want to make band structure diagrams. I have the orbital energies at each k-point used in the mesh, but Gaussian shifts the mesh so that I don't have values at all of the critical points. Does anyone know of a way to stop Gaussian performing the shift? Better still, is there a way to give Gaussian a custom k-point mesh in the input stream? Thanks, Dr Andy Kerridge, UCL Chemistry From owner-chemistry@ccl.net Fri Feb 6 12:16:01 2009 From: "Nuno A. G. Bandeira nuno.bandeira^_^ist.utl.pt" To: CCL Subject: CCL:G: Changing k-point mesh in Gaussian Message-Id: <-38565-090206121452-9447-s3aSFgcUJsmgpR/ci2TDgA!A!server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Type: multipart/mixed; boundary="=======AVGMAIL-498C6FDD0000=======" Date: Fri, 06 Feb 2009 17:14:05 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira#ist.utl.pt] --=======AVGMAIL-498C6FDD0000======= Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Andy Kerridge a.kerridge- -gmail.com wrote: > Sent to CCL by: "Andy Kerridge" [a.kerridge],[gmail.com] > Hi, > > I'm running PBC calculations in Gaussian, and want to make band structure diagrams. I have the orbital energies at each k-point used in the mesh, but Gaussian shifts the mesh so that I don't have values at all of the critical points. Does anyone know of a way to stop Gaussian performing the shift? Better still, is there a way to give Gaussian a custom k-point mesh in the input stream? > The short answer is no. You can control the number of k points assigned (but this you probably already know) not how they are generated. Those specific k points you want need to be interpolated when you draw the band structure. If your machines can afford it try a tighter k point mesh. Cheers, Nuno -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student ]=[ IST,Lisbon -- --=======AVGMAIL-498C6FDD0000======= Content-Type: multipart/alternative; boundary="=======AVGMAIL-498C6FDD0000=======" --=======AVGMAIL-498C6FDD0000======= Content-Type: text/plain; x-avg=cert; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Content-Description: "AVG certification" No virus found in this outgoing message. Checked by AVG - www.avg.com Version: 8.0.233 / Virus Database: 270.10.18/1936 - Release Date: 02/04/09 1= 6:35:00 --=======AVGMAIL-498C6FDD0000=======-- --=======AVGMAIL-498C6FDD0000=======-- From owner-chemistry@ccl.net Fri Feb 6 12:51:01 2009 From: "Sue Lam chsue2004^^yahoo.com" To: CCL Subject: CCL:G: Broken Symmetry Singlet Excited State Message-Id: <-38566-090206122429-13750-K40iFuXtNDW4kFKUxe5wmg]|[server.ccl.net> X-Original-From: Sue Lam Content-Type: multipart/alternative; boundary="0-1361315562-1233941043=:67599" Date: Fri, 6 Feb 2009 09:24:03 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Sue Lam [chsue2004[*]yahoo.com] --0-1361315562-1233941043=:67599 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Dear Chris, =A0 Thank you for your reply. Do you know any another correction method could h= andle the higher spin components as my case?=20 =A0 Best regards, Sue --- On Thu, 2/5/09, Cristian V. Diaconu cvdiaconu#,#rice.edu wrote: > From: Cristian V. Diaconu cvdiaconu#,#rice.edu Subject: CCL:G: Broken Symmetry Singlet Excited State To: "L, Sue " Date: Thursday, February 5, 2009, 4:37 PM Sent to CCL by: "Cristian V. Diaconu" [cvdiaconu{=3D}rice.edu] The value of S^2 you have to use is the one *before* projection (in the exa= mple you gave me 0.8631) After projection S^2 should be 0 for a singlet. In you= r example S^2 after "Annihilation of the first spin contaminant", in this case triplet, is 0.4136, and comes from higher spin components. This, unfortunately, means the formula you are using does not hold. In the case of broken symmetry calculation for H2, the broken symmetry determinant is a mixture of pure singlet determinant and pure triplet determinant with S_z=3D0. The mixing ratio is related to your fSC. For H2= at infinite separation, the broken symmetry determinant is an equal mixture of singlet and triplet (S_z=3D0). This limiting case is the only case that DFT handles well. If your is not close to 1, then the projection using this approach is not very good. See the following example for H2 at d(H-H)= =3D 9.5 a0 (almost dissociated), and d(H-H) =3D 4.2 a0 (right around where the = broken symmetry solution becomes more stable). Chris Here's an example for H2 UB3LYP/6-311++G** guess=3Dmix d(H-H) =3D 9.5 a0: SCF Done: E(UB+HF-LYP) =3D -1.00452667499 A.U. after 5 cycles Convg =3D 0.5289D-08 -V/T =3D 2.0119 S**2 =3D 1.0000 KE=3D 9.927556920227D-01 PE=3D-2.202132474486D+00 EE=3D 9.958694958153D-02 Annihilation of the first spin contaminant: S**2 before annihilation 1.0000, after 0.0000 d(H-H) =3D 4.2 a0: SCF Done: E(UB+HF-LYP) =3D -1.01321186020 A.U. after 8 cycles Convg =3D 0.3446D-08 -V/T =3D 2.0689 S**2 =3D 0.8435 KE=3D 9.479387091822D-01 PE=3D-2.439555548275D+00 EE=3D 2.403097407996D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.8435, after 0.0000 Sue Lam chsue2004#,#yahoo.com wrote: > Hello Chris, >=20 > =20 > Thank you very much for your reply. I am studying a reaction, in which th= e transition state contain biradical character. I have tired to extract the e= nergy of the pure singlet from the broken symmetry state by using the spin-correc= tion procedure which was proposed by Yamaguchi et al (/Chem. Phys. Lett. /*1994*= , /231/, 25=9633)// >=20 > =20 > E(singlet) =3D E(broken symmetry from UDFT) + fSC[E(broken symmetry from UDFT =96 E(triplet from UDFT)) >=20 > =20 > Where fSC =3D 1 / [3 - 1] >=20 > =20 > S^2: expectation value of the total spin >=20 > =20 > The S^2 before and after the annihilation are listed in the Gaussian output. In my case, >=20 > =20 > Annihilation of the first spin contaminant: >=20 > S^2 before annihilation 0.8631, after 0.4136 >=20 > =20 > I am not sure that whether I should use the S^2 before or after the annihilation for the projection method. >=20 > =20 > Best regards, >=20 > Sue >=20 > --- On *Wed, 2/4/09, Cristian V. Diaconu cvdiaconu!A!rice.edu //* wrote: >=20 > From: Cristian V. Diaconu cvdiaconu!A!rice.edu > > Subject: CCL:G: Broken Symmetry Singlet Excited State > To: "L, Sue " > Date: Wednesday, February 4, 2009, 2:15 PM >=20 > Sent to CCL by: "Cristian V. Diaconu" [cvdiaconu~!~rice.edu] > Hello Sue, >=20 > The total energy reported by Gaussian is not for 'annihilated' wave > function, but for the single determinant that it uses in the Kohn-Sha= m scheme > (for DFT there isn't really any wave function). There are ways to extract > the energy of the pure singlet from the broken symmetry state, but fo= r DFT they > only work in certain cases. Please look at discussions in: >=20 > J. Chem. Phys. 121, 10026 (2004) > J. Chem. Phys. 74, 5737 (1981) > Coord. Chem. Rev. 238=96239, 187 (2003) > C. J. Cramer, in Essentials of Computational Chemistry. Theories and Models. > (Wiley, Chichester, 2002), Chap. 14.4, pp. 456 =96 459. >=20 > For example, for a molecule with two unpaired electrons on two sites which > interact weakly (e.g., H2 molecule stretched, with a large bond length, say 10 > Angstroms), if ~ 1, >=20 > E(singlet) =3D 2 E(broken sym) - E(triplet) >=20 > I hope this helps. If you have further questions, please include a little > detail on the system you are looking at. >=20 > Best regards, > Chris >=20 > Sue L chsue2004(~)yahoo.com wrote: > > Sent to CCL by: "Sue L" [chsue2004..yahoo.com] > > Hi, > I am running a DFT open-shell singlet calculation using Gaussian 03 to > obtain a broken symmetry singlet excited state. Does anyone know whether the > electronic energy calculated at the end based on the annihilated wave function > or not? > Thank you very much! > > > Best regards, > > Sue> > >=20 > -- Cristian V. Diaconu > Postdoctoral Research Associate > Department of Chemistry - MS60 > Rice University > PO Box 1892 > Houston, TX 77251-1892 > Phone: 713-348-3734 > Email: cvdiaconu-x-rice.eduhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://w= ww.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt >=20 -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt=0A=0A=0A --0-1361315562-1233941043=:67599 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable
Dear Chris,
 
Thank you for your reply. Do you know any another correction method co= uld handle the higher spin components as my case?
 
Best regards,
Sue

--- On Thu, 2/5/09, Cristian V. Diaconu cvdiaconu#,#rice= .edu <owner-chemistry-$-ccl.net> wrote:
From: Cristian V. Diaconu cvdiaconu#,#rice.edu <ow= ner-chemistry-$-ccl.net>
Subject: CCL:G: Broken Symmetry Singlet Excite= d State
To: "L, Sue " <chsue2004-$-yahoo.com>
Date: Thurs= day, February 5, 2009, 4:37 PM

Sent to CCL by: "Cristian V. Dia=
conu" [cvdiaconu{=3D}rice.edu]
The value of S^2 you have to use is the one *before* projection (in the exa=
mple
you gave me 0.8631)  After projection S^2 should be 0 for a singlet. In you=
r
example S^2 after "Annihilation of the first spin contaminant", in
this case triplet, is 0.4136, and comes from higher spin components.  This,
unfortunately, means the formula you are using does not hold.

In the case of broken symmetry calculation for H2, the broken symmetry
determinant is a mixture of pure singlet determinant and pure triplet
determinant with S_z=3D0.  The mixing ratio is related to your fSC.  For H2=
 at
infinite separation, the broken symmetry determinant is an equal mixture of
singlet and triplet (S_z=3D0). This limiting case is the only case that DFT
handles well.  If your <S^2> is not close to 1, then the projection u=
sing
this approach is not very good.  See the following example for H2 at d(H-H)=
 =3D
9.5 a0 (almost dissociated), and d(H-H) =3D 4.2 a0 (right around where the =
broken
symmetry solution becomes more stable).

Chris


Here's an example for H2 UB3LYP/6-311++G** guess=3Dmix

d(H-H) =3D 9.5 a0:
 SCF Done:  E(UB+HF-LYP) =3D  -1.00452667499     A.U. after    5 cycles
             Convg  =3D    0.5289D-08             -V/T =3D  2.0119
             S**2   =3D   1.0000
 KE=3D 9.927556920227D-01 PE=3D-2.202132474486D+00 EE=3D 9.958694958153D-02
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0000,   after     0.0000

d(H-H) =3D 4.2 a0:
 SCF Done:  E(UB+HF-LYP) =3D  -1.01321186020     A.U. after    8 cycles
             Convg  =3D    0.3446D-08             -V/T =3D  2.0689
             S**2   =3D   0.8435
 KE=3D 9.479387091822D-01 PE=3D-2.439555548275D+00 EE=3D 2.403097407996D-01
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8435,   after     0.0000

Sue Lam chsue2004#,#yahoo.com wrote:
> Hello Chris,
>=20
> =20
> Thank you very much for your reply. I am studying a reaction, in which=
 the
transition state contain biradical character. I have tired to extract the e=
nergy
of the pure singlet from the broken symmetry state by using the spin-correc=
tion
procedure which was proposed by Yamaguchi et al (/Chem. Phys. Lett. /*1994*=
,
/231/, 25=9633)//
>=20
> =20
> E(singlet) =3D E(broken symmetry from UDFT) + fSC[E(broken symmetry fr=
om
UDFT =96 E(triplet from UDFT))
>=20
> =20
> Where fSC =3D 1<S^2> / [3<S^2> - 1<S^2>]
>=20
> =20
> S^2: expectation value of the total spin
>=20
> =20
> The S^2 before and after the annihilation are listed in the Gaussian
output. In my case,
>=20
> =20
> Annihilation of the first spin contaminant:
>=20
> S^2 before annihilation     0.8631,   after     0.4136
>=20
> =20
> I am not sure that whether I should use the S^2 before or after the
annihilation for the projection method.
>=20
> =20
> Best regards,
>=20
> Sue
>=20
> --- On *Wed, 2/4/09, Cristian V. Diaconu cvdiaconu!A!rice.edu
/<owner-chemistry*_*ccl.net>/* wrote:
>=20
>     From: Cristian V. Diaconu cvdiaconu!A!rice.edu
>     <owner-chemistry*_*ccl.net>
>     Subject: CCL:G: Broken Symmetry Singlet Excited State
>     To: "L, Sue " <chsue2004*_*yahoo.com>
>     Date: Wednesday, February 4, 2009, 2:15 PM
>=20
>     Sent to CCL by: "Cristian V. Diaconu" [cvdiaconu~!~rice.edu]
>     Hello Sue,
>=20
>     The total energy reported by Gaussian is not for 'annihilated'
wave
>     function, but for the single determinant that it uses in the Kohn-=
Sham
scheme
>     (for DFT there isn't really any wave function).  There are ways to
extract
>     the energy of the pure singlet from the broken symmetry state, but=
 for
DFT they
>     only work in certain cases.  Please look at discussions in:
>=20
>     J. Chem. Phys. 121, 10026 (2004)
>     J. Chem. Phys. 74, 5737 (1981)
>     Coord. Chem. Rev. 238=96239, 187 (2003)
>     C. J. Cramer, in Essentials of Computational Chemistry. Theories a=
nd
Models.
>     (Wiley, Chichester, 2002), Chap. 14.4, pp. 456 =96 459.
>=20
>     For example, for a molecule with two unpaired electrons on two sit=
es
which
>     interact weakly (e.g., H2 molecule stretched, with a large bond
length, say 10
>     Angstroms), if <S^2> ~ 1,
>=20
>     E(singlet) =3D 2 E(broken sym) - E(triplet)
>=20
>     I hope this helps.  If you have further questions, please include =
a
little
>     detail on the system you are looking at.
>=20
>     Best regards,
>     Chris
>=20
>     Sue L chsue2004(~)yahoo.com wrote:
>     > Sent to CCL by: "Sue  L" [chsue2004..yahoo.com]
>     > Hi,     > I am running a DFT open-shell singlet calculatio=
n
using Gaussian 03 to
>     obtain a broken symmetry singlet excited state. Does anyone know
whether the
>     electronic energy calculated at the end based on the annihilated w=
ave
function
>     or not?     > Thank you very much!
>     >     > Best regards,
>     > Sue>     >     >=20
>     -- Cristian V. Diaconu
>     Postdoctoral Research Associate
>     Department of Chemistry - MS60
>     Rice University
>     PO Box 1892
>     Houston, TX 77251-1892
>     Phone: 713-348-3734
>     Email:
cvdiaconu-x-rice.eduhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://w=
ww.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt
>=20



-=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

=0A=0A --0-1361315562-1233941043=:67599-- From owner-chemistry@ccl.net Fri Feb 6 13:26:00 2009 From: "pebblepeddle/a\gmail.com" To: CCL Subject: CCL: The most important journals in computational chemistry area Message-Id: <-38567-090206130112-3446-Ptl2tobLuBvaufR1Y79Dhw(-)server.ccl.net> X-Original-From: pebblepeddle++gmail.com Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 7 Feb 2009 02:00:59 +0800 MIME-Version: 1.0 Sent to CCL by: pebblepeddle a gmail.com Journal of Computational Chemistry http://www3.interscience.wiley.com/journal/33822/home 2009/2/2 Morad M El-Hendawy m80elhendawy_-_yahoo.com : > > Sent to CCL by: "Morad M El-Hendawy" [m80elhendawy^-^yahoo.com] > Dear All, > I would like to know the most important journals in computational chemistry fields on the world. > Best regards, > Morad M. El-Hendawy > Theoretical Chemistry Research Unit (TCRU) > Chemistry Department > Faculty of Science > Tanta University > Tanta 31527, EGYPT > Mobile: 002-0166449378> > > From owner-chemistry@ccl.net Fri Feb 6 14:39:01 2009 From: "Cristian V. Diaconu cvdiaconu-$-rice.edu" To: CCL Subject: CCL:G: Changing k-point mesh in Gaussian Message-Id: <-38568-090206143310-12779-S5jOet1eALF4GYQDvYxv2w(_)server.ccl.net> X-Original-From: "Cristian V. Diaconu" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 06 Feb 2009 13:32:55 -0600 MIME-Version: 1.0 Sent to CCL by: "Cristian V. Diaconu" [cvdiaconu^^^rice.edu] Hi Andy, Unfortunately gaussian cannot read k-points from the input file, but you can prevent it from shifting the k-point mesh, and set the number of k-points with iop(3/65=2N+1). For example, for a 10x10x10 mesh: iop(3/65=1001). You can also use this with iop(5/14=20) and guess=read, to just redo the band structure with a different number of k-points from a converged calculation. It is a good idea to use the shifted mesh for the SCF, as some tests indicate better convergence with shifted mesh. IMPORTANT NOTE: There is a difference between PBC(NKPoint=N) and iop(3/65=N) PBC(NKPoint=N) will generate a mesh NA x NB x NC such that NA x NB x NC ~= 2N, and gaussian actually uses half of the points (by inversion symmetry), or about N. IOp(3/65=N) is used by gaussian as the actual size of the mesh, so NA x NB x NC ~= N. You can find (some) of this information at: http://www.gaussian.com/iops.htm I hope this helps, Chris Andy Kerridge a.kerridge- -gmail.com wrote: > Sent to CCL by: "Andy Kerridge" [a.kerridge],[gmail.com] > Hi, > > I'm running PBC calculations in Gaussian, and want to make band structure diagrams. I have the orbital energies at each k-point used in the mesh, but Gaussian shifts the mesh so that I don't have values at all of the critical points. Does anyone know of a way to stop Gaussian performing the shift? Better still, is there a way to give Gaussian a custom k-point mesh in the input stream? > > Thanks, > > Dr Andy Kerridge, > UCL Chemistry> > > > -- Cristian V. Diaconu Postdoctoral Research Associate Department of Chemistry - MS60 Rice University PO Box 1892 Houston, TX 77251-1892 Phone: 713-348-3734 Email: cvdiaconu a rice.edu From owner-chemistry@ccl.net Fri Feb 6 15:20:01 2009 From: "Morad El-Hendawy m80elhendawy]_[yahoo.com" To: CCL Subject: CCL: The most important journals in computational chemistry area Message-Id: <-38569-090206145331-2253-gxIXHjLJ+AkdkT3+BChMdQ(~)server.ccl.net> X-Original-From: Morad El-Hendawy Content-Type: multipart/alternative; boundary="0-600428423-1233946396=:53099" Date: Fri, 6 Feb 2009 10:53:16 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Morad El-Hendawy [m80elhendawy.- -.yahoo.com] --0-600428423-1233946396=:53099 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear All, I was meant the most important journals in computional chemistry area i.e. = top ten ranked=A0journals with their impact factors Best regards Morad M. El-Hendawy=20 Theoretical Chemistry Research Unit (TCRU)=20 Chemistry Department=20 Faculty of Science=20 Tanta University=20 Tanta 31527, EGYPT Mobile: =0A=0A=0A --0-600428423-1233946396=:53099 Content-Type: text/html; charset=us-ascii
Dear All,
I was meant the most important journals in computional chemistry area i.e. top ten ranked journals with their impact factors
Best regards

Morad M. El-Hendawy
Theoretical Chemistry Research Unit (TCRU)
Chemistry Department
Faculty of Science
Tanta University
Tanta 31527, EGYPT


--- On Fri, 2/6/09, pebblepeddle/agmail.com <owner-chemistry- -ccl.net> wrote:
From: pebblepeddle/agmail.com <owner-chemistry- -ccl.net>
Subject: CCL: The most important journals in computational chemistry area
To: "El-Hendawy, Morad Metwally " <m80elhendawy- -yahoo.com>
Date: Friday, February 6, 2009, 8:00 PM

Sent to CCL by: pebblepeddle a gmail.com
Journal of Computational Chemistry

http://www3.interscience.wiley.com/journal/33822/home


2009/2/2 Morad M El-Hendawy m80elhendawy_-_yahoo.com
<owner-chemistry()ccl.net>:
>
> Sent to CCL by: "Morad M El-Hendawy" [m80elhendawy^-^yahoo.com]
> Dear All,
> I would like to know the most important journals in computational
chemistry fields on the world.
> Best regards,
> Morad M. El-Hendawy
> Theoretical Chemistry Research Unit (TCRU)
> Chemistry Department
> Faculty of Science
> Tanta University
> Tanta 31527, EGYPT
> Mobile:  002-0166449378>
>
>http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

--0-600428423-1233946396=:53099-- From owner-chemistry@ccl.net Fri Feb 6 17:23:01 2009 From: "Yang, Hui hyang3{=}UTNet.UToledo.Edu" To: CCL Subject: CCL: GAMESS - "THE WORK ARRAY FOR CM2 IS NOT SUFFICIENT" Message-Id: <-38570-090206162700-24635-ZTFeaxj2ITJ434XfiGOpww{}server.ccl.net> X-Original-From: "Yang, Hui" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C9889D.10D1F33C" Date: Fri, 6 Feb 2009 15:54:13 -0500 MIME-Version: 1.0 Sent to CCL by: "Yang, Hui" [hyang3 a UTNet.UToledo.Edu] This is a multi-part message in MIME format. ------_=_NextPart_001_01C9889D.10D1F33C Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, I am trying to use GAMESS to calculate the solvation free energy of a = biological system which has 584 electrons.=20 Here is the error. ... DIRECT SCF CALCULATION, SCHWRZ=3DT FDIFF=3DF THE WORK ARRAY FOR CM2 IS NOT SUFFICIENT MAX =3D 5600000 REQUIRMENT =3D 10282931 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT Fri Feb 6 15:08:45 2009 STEP CPU TIME =3D .95 TOTAL CPU TIME =3D 674.0 ( 11.2 MIN) TOTAL WALL CLOCK TIME=3D 675.2 SECONDS, CPU UTILIZATION IS 99.83% 22548143 WORDS OF DYNAMIC MEMORY USED *** ERROR TERMINATION *** IN COMPUTE PROCESS 0 ... And here is the header to my input file:=20 $CONTRL SCFTYP=3DRHF RUNTYP=3DENERGY ICHARG=3D0 MAXIT=3D500 NPRINT=3D-5 EXETYP=3DRUN $END $SYSTEM TIMLIM=3D6000 MWORDS=3D900 $END $SCF DIRSCF=3D.TRUE. FDIFF=3D.FALSE. $END $BASIS GBASIS=3DN31 NGAUSS=3D6 NDFUNC=3D1 DIFFSP=3D.TRUE. POLAR=3DPOPLE $END $GUESS GUESS=3DHUCKEL $END $CM2 ISCRF=3D2 ICMD=3D8C1 IAQU=3D1 Dielec=3D78.0 $END $DATA HF/6-31+G*C1 C 6.0 45.984800 111.010300 25.847100 ...... Does anyone know what does "THE WORK ARRAY FOR CM2 IS NOT SUFFICIENT" = mean? And what is "MAX =3D 5600000"? Thank you for your time. Hui ------_=_NextPart_001_01C9889D.10D1F33C Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable GAMESS - "THE WORK ARRAY FOR CM2 IS NOT = SUFFICIENT"

Hi,

I am trying to use GAMESS to calculate the solvation free energy of a = biological system which has 584 electrons.

Here is the error.

...
 DIRECT SCF CALCULATION, SCHWRZ=3DT   FDIFF=3DF
  THE WORK ARRAY FOR CM2 IS NOT SUFFICIENT
  MAX =3D  5600000 REQUIRMENT =3D 10282931
 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT Fri Feb  6 = 15:08:45 2009
 STEP CPU TIME =3D      .95 TOTAL CPU TIME = =3D      674.0 (   11.2 MIN)
 TOTAL WALL CLOCK TIME=3D      675.2 = SECONDS, CPU UTILIZATION IS  99.83%
 22548143 WORDS OF DYNAMIC MEMORY USED
 *** ERROR TERMINATION *** IN COMPUTE = PROCESS     0
...

And here is the header to my input file:
 $CONTRL SCFTYP=3DRHF RUNTYP=3DENERGY ICHARG=3D0
         MAXIT=3D500 NPRINT=3D-5 = EXETYP=3DRUN $END
 $SYSTEM TIMLIM=3D6000 MWORDS=3D900 $END
 $SCF DIRSCF=3D.TRUE. FDIFF=3D.FALSE. $END
 $BASIS  GBASIS=3DN31 NGAUSS=3D6 NDFUNC=3D1
         DIFFSP=3D.TRUE. = POLAR=3DPOPLE $END
 $GUESS  GUESS=3DHUCKEL $END
 $CM2 ISCRF=3D2 ICMD=3D8C1
      IAQU=3D1 Dielec=3D78.0
 $END
 $DATA
 HF/6-31+G*C1
 C 6.0 45.984800 111.010300 25.847100
 ......

Does anyone know what does "THE WORK ARRAY FOR CM2 IS NOT = SUFFICIENT" mean? And what is "MAX =3D  = 5600000"?

Thank you for your time.
Hui

------_=_NextPart_001_01C9889D.10D1F33C-- From owner-chemistry@ccl.net Fri Feb 6 17:57:00 2009 From: "Aurora E Clark auclark+*+wsu.edu" To: CCL Subject: CCL: Broken Symmetry Singlet Excited State Message-Id: <-38571-090206173301-5339-wh12u+xKtveoLNS4IK6wqw ~ server.ccl.net> X-Original-From: "Aurora E Clark" Date: Fri, 6 Feb 2009 17:32:57 -0500 Sent to CCL by: "Aurora E Clark" [auclark:+:wsu.edu] Hi All - This message is in regards to the discussion that has been going on about broken spin broken symmetry excited states. While I do not think that any standard electronic structure code will project out spin states higher than S+1 (where S is the ground state spin), you can look at Int. J. Quant. Chem. (2005), 103, 1 ("Spin polarization and annihilation for radicals and diradicals"), which shows you how to figure out which states are responsible, their relative importance, etc. This paper also discusses why this may be occurring in the first place, an interesting exercise if you are intending on doing lots of BS/BS calcs on similar systems. Best; Aurora From owner-chemistry@ccl.net Fri Feb 6 18:33:01 2009 From: "Johannes Hachmann jh388++cornell.edu" To: CCL Subject: CCL: The most important journals in computational chemistry area Message-Id: <-38572-090206180014-21517-Yxw+TbICoolYACzTpYLSPQ_._server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 6 Feb 2009 17:22:18 -0500 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh388]_[cornell.edu] Hi Morad, It really depends in which area of comp chem you are active and = interested - there is quite a lot of difference between people who do hard-core = theory and method development and people who do QSAR or molecular modelling applications. Also, as a comp chem person you want to keep in touch with cutting edge applications and experiments that might need theoretical investigation. Below is a ranked list of my personal favourite journals - highly subjective! In brackets is the frequency of the issues = (w=3Dweekly,m=3Dmonthly) and the 2006 Impact factor. JCP (w, 2006: 3.166) http://jcp.aip.org/ =20 PRL (w, 2006: 7.072) http://prl.aps.org/ =09 PRB (w, 2006: 3.107) http://prb.aps.org/ PRA (m, 2006: 3.047) http://pra.aps.org/ arxiv.condmat http://arxiv.org/ CPL (~w, 2006: 2.462) = http://www.sciencedirect.com/science/journal/00092614 PCCP (w, 2006: 2.892) http://www.rsc.org/publishing/journals/CP/article.asp?type=3DCurrentIssue= JCTC (2m, 2006: 3.627) http://pubs.acs.org/journals/jctcce/index.html IJQC (~2w, 2006: 1.182) http://www3.interscience.wiley.com/journal/29830/home TCA (m) http://springerlink.metapress.com/link.asp?id=3D100493 MP (2w, 2006: 1.690) http://www.informaworld.com/smpp/title~content=3Dt713395160 JPC A (w, 2006: 3.047) http://pubs.acs.org/journal/jpcafh JCC (m, 2006: 4.893) = http://www3.interscience.wiley.com/cgi-bin/jtoc/33822/ CPC (2w, 2006: 3.449) http://www3.interscience.wiley.com/cgi-bin/jtoc/72514732/ JPC B (w, 2006: 4.115) http://pubs.acs.org/journal/jpcbfk JMC (~m, 2006: 0.965) http://springerlink.metapress.com/content/101749/ JMS Theochem (2w, 2006: 1.016) http://www.sciencedirect.com/science/journal/01661280 CP (~3w, 2006: 1.984) = http://www.sciencedirect.com/science/journal/03010104 JTCC (3m, 2006: 1.1) http://ejournals.wspc.com.sg/jtcc/jtcc.shtml JPC C (w,) http://pubs.acs.org/journal/jpccck JCompPhys (3w, 2006: 2.328) http://www.sciencedirect.com/science/journal/00219991 RMP (3m, 2006: 33.508) http://rmp.aps.org/ Science (w, 2005: 30.927) http://www.sciencemag.org/search.dtl Nature (w) http://www.nature.com/nature/archive/index.html=20 JACS (w, 2006: 7.696 ) http://pubs3.acs.org/acs/journals/toc.page?incoden=3Djacsat Angew. Int Ed. (~w, 2006: 10.232) http://www3.interscience.wiley.com/cgi-bin/jtoc/26737/?CRETRY=3D1&SRETRY=3D= 0 PNAS (w, 2005: 10.231) http://www.pnas.org/ Faraday Discussion (4m, 2005: 4.7) http://www.rsc.org/Publishing/Journals/FD/article.asp?type=3DCurrentIssue= =20 Nature Physics (m, 2006: 12.040) http://www.nature.com/nphys/index.html Nature Materials (m, 2006: 19.194) http://www.nature.com/nmat/index.html Nano Lett (m, 2006: 9.960) = http://pubs.acs.org/journals/nalefd/index.html=20 CR (m, 2006: 26.054) http://pubs3.acs.org/acs/journals/toc.page?incoden=3Dchreay CSR (m, :=A013.747) = http://www.rsc.org/Publishing/Journals/articlefinder.asp J Mater. Chem. (w, :=A04.29 ) http://www.rsc.org/publishing/journals/JM/article.asp?type=3DCurrentIssue= Have fun reading! Johannes --------------------------------------------------------------- Johannes Hachmann (Dipl.-Chem., M.Sc.)=20 Chan Research Group 140D Baker Laboratory Department of Chemistry and Chemical Biology Cornell University Ithaca, NY 14853-1301 USA --------------------------------------------------------------- > -----Original Message----- > From: owner-chemistry+jh388=3D=3Dcornell.edu a ccl.net=20 > [mailto:owner-chemistry+jh388=3D=3Dcornell.edu a ccl.net] On Behalf=20 > Of Morad El-Hendawy m80elhendawy]_[yahoo.com > Sent: Friday, February 06, 2009 1:53 PM > To: Hachmann, Johannes > Subject: CCL: The most important journals in computational=20 > chemistry area >=20 > Dear All, > I was meant the most important journals in computional=20 > chemistry area i.e. top ten ranked journals with their impact=20 > factors Best regards >=20 >=20 > Morad M. El-Hendawy > Theoretical Chemistry Research Unit (TCRU) Chemistry=20 > Department Faculty of Science Tanta University Tanta 31527, EGYPT > Mobile: 002-0166449378 =20 >=20 >=20 > --- On Fri, 2/6/09, pebblepeddle/agmail.com=20 > wrote: >=20 >=20 > From: pebblepeddle/agmail.com > Subject: CCL: The most important journals in=20 > computational chemistry area > To: "El-Hendawy, Morad Metwally " > Date: Friday, February 6, 2009, 8:00 PM > =09 > =09 > Sent to CCL by: pebblepeddle a gmail.com > Journal of Computational Chemistry > =09 > http://www3.interscience.wiley.com/journal/33822/home > =09 > =09 > 2009/2/2 Morad M El-Hendawy m80elhendawy_-_yahoo.com > : > > > > Sent to CCL by: "Morad M El-Hendawy"=20 > [m80elhendawy^-^yahoo.com] > > Dear All, > > I would like to know the most important journals in=20 > computational > chemistry fields on the world. > > Best regards, > > Morad M. El-Hendawy > > Theoretical Chemistry Research Unit (TCRU) > > Chemistry Department > > Faculty of Science > > Tanta University > > Tanta 31527, EGYPT > > Mobile: 002-0166449378> > > > =09 > >http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl > .net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt >=20 >=20 >=20