From owner-chemistry@ccl.net Sun Nov 20 10:50:00 2005 From: "Perry E. Metzger perry(!)piermont.com" To: CCL Subject: CCL: CCL and Google Base or Wikipedia Message-Id: <-30011-051120104458-20031-YXTZpTquWN8nmlvJpV/kZw^^server.ccl.net> X-Original-From: "Perry E. Metzger" Content-Type: text/plain; charset=us-ascii Date: Sun, 20 Nov 2005 10:44:47 -0500 MIME-Version: 1.0 Sent to CCL by: "Perry E. Metzger" [perry/a\piermont.com] "Jim Kress ccl_nospam###kressworks.com" writes: > Sent to CCL by: "Jim Kress" [ccl_nospam]![kressworks.com] > Except that recent examination has shown Wikipedia to be riddled with > errors, for example: > > http://arstechnica.com/staff/palatine.ars/2005/10/20/1580 > > So, I would be unwilling to rely on it for any serious purpose. I routinely correct errors in chemical factboxes on Wikipedia. In general, they aren't too bad. They need more references, the way most of Wikipedia does. I find it is often a good place to go for quick information, errors or no. Perry From owner-chemistry@ccl.net Sun Nov 20 13:42:00 2005 From: "errol lewars elewars%x%trentu.ca" To: CCL Subject: CCL: Is CASSCF appropriate for study of PES? Message-Id: <-30012-051120131117-25829-kc3HqW59mMwSJpvAgqos6Q^-^server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 20 Nov 2005 13:11:28 -0500 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars(!)trentu.ca] 2005 Nov 20 If your reaction is A--> B size-consistency (SC) should not be a problem. If it is A--> B + C, e.g. the energy of a dimer compared to the separated monomers, you have to worry about SC. "No good way... virtual orbitals". CASSCF is not a model chemistry (see e.g. Foresman and Frisch, "Exploring Chemistry with Electronic Structutre Methods", so there in no _automatic_ way to choose the MOs of the active space. But people still use CASSCF and get useful results. E. Lewars === Yingbin Ge yingbin.ge^gmail.com wrote: >Sent to CCL by: Yingbin Ge [yingbin.ge]![gmail.com] >------=_Part_4657_175608.1132432456569 >Content-Type: text/plain; charset=ISO-8859-1 >Content-Transfer-Encoding: quoted-printable >Content-Disposition: inline > >Hi CCLers, > I am studying the PES of a small molecule and wondering >whether CASSCF or CASPT2//CASSCF is an appropriate >method for the PES study since these methods are not >size consistent. Another downside of using CAS is that there >is no good way of choosing virtual orbitals into the active space. > Any comments? > Thanks a lot! >Yingbin > >------=_Part_4657_175608.1132432456569 >Content-Type: text/html; charset=ISO-8859-1 >Content-Transfer-Encoding: quoted-printable >Content-Disposition: inline > >
Hi CCLers,
>
 
>
I am studying the PES of a small molecule and wondering
>
whether CASSCF or CASPT2//CASSCF is an appropriate
>
method for the PES study since these methods are not
>
size consistent. Another downside of using CAS is that there > >
is no good way of choosing virtual orbitals into the active space.v> >
 
>
Any comments?
>
 
>
Thanks a lot!
>
Yingbin
> >------=_Part_4657_175608.1132432456569--> > > > > From owner-chemistry@ccl.net Sun Nov 20 18:23:00 2005 From: "Yingbin Ge yingbin.ge**gmail.com" To: CCL Subject: CCL: Is CASSCF appropriate for study of PES? Message-Id: <-30013-051120182139-27291-n4bCnJaStMmo681Ftu9Naw:server.ccl.net> X-Original-From: Yingbin Ge Content-Type: multipart/alternative; boundary="----=_Part_11499_24677866.1132528892393" Date: Sun, 20 Nov 2005 17:21:32 -0600 MIME-Version: 1.0 Sent to CCL by: Yingbin Ge [yingbin.ge(_)gmail.com] ------=_Part_11499_24677866.1132528892393 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Thanks for your kind reply! I need to study all possible reaction pathways of a small molecular system for example: A --> B + C A --> D + E D + E --> F + G F + G --> H H --> A ... And then I need to get the relative energies of local minima and transition states (TS) of the above reactions. Different sigma bonds are broken and/or formed in the above reactions, whic= h makes it hard to choose the active space for every reaction consistently. However I need to get the relative energies right, at least within 2 kcal/mol accuracy. CCSD(T) or QCISD(T) does not do well for TS structures with streching bonds= . That's why I resort to the CAS methods. I plan to use the full valence active space, but still choosing the "correct" virtual orbitals is not easy especially fo= r transition states. What do you think? Thanks again, Yingbin On 11/20/05, errol lewars elewars%x%trentu.ca wrote: > > Sent to CCL by: errol lewars [elewars(!)trentu.ca] > 2005 Nov 20 > > If your reaction is A--> B size-consistency (SC) should not be a > problem. If it is A--> B + C, e.g. the energy of a dimer compared to the > separated monomers, you have to worry about SC. > > "No good way... virtual orbitals". CASSCF is not a model chemistry (see > e.g. Foresman and Frisch, "Exploring Chemistry with Electronic > Structutre Methods", so there in no _automatic_ way to choose the MOs of > the active space. But people still use CASSCF and get useful results. > > E. Lewars > =3D=3D=3D > > > Yingbin Ge yingbin.ge^gmail.com wrote: > > >Sent to CCL by: Yingbin Ge [yingbin.ge ]![gmail.com > ] > >------=3D_Part_4657_175608.1132432456569 > >Content-Type: text/plain; charset=3DISO-8859-1 > >Content-Transfer-Encoding: quoted-printable > >Content-Disposition: inline > > > >Hi CCLers, > > I am studying the PES of a small molecule and wondering > >whether CASSCF or CASPT2//CASSCF is an appropriate > >method for the PES study since these methods are not > >size consistent. Another downside of using CAS is that there > >is no good way of choosing virtual orbitals into the active space. > > Any comments? > > Thanks a lot! > >Yingbin > > > >------=3D_Part_4657_175608.1132432456569 > >Content-Type: text/html; charset=3DISO-8859-1 > >Content-Transfer-Encoding: quoted-printable > >Content-Disposition: inline > > > >
Hi CCLers,
> >
 
> >
I am studying the PES of a small molecule and wondering
> >
whether CASSCF or CASPT2//CASSCF is an appropriate
> >
method for the PES study since these methods are not
> >
size consistent. Another downside of using CAS is that > there > > > > >
is no good way of choosing virtual orbitals into the active > space. >v> > >
 
> >
Any comments?
> >
 
> >
Thanks a lot!
> >
Yingbin
> > > >------=3D_Part_4657_175608.1132432456569--> > > > > > > > > > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > > ------=_Part_11499_24677866.1132528892393 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Thanks for your kind reply!
I need to study all possible reaction pathways of a small molecular sy= stem for example:
A --> B + C
A --> D + E
D + E --> F + G
F + G --> H
H --> A
...
And then I need to get the relative energies of local minima and trans= ition states (TS)
of the above reactions.
Different sigma bonds are broken and/or formed in the above react= ions, which
makes it hard to choose the active space for every reaction = consistently.
However I need to get the relative energies right, at least within 2 k= cal/mol accuracy.
CCSD(T) or QCISD(T) does not do well for TS structures with streching = bonds.
That's why I resort to the CAS methods.  I plan to use the full v= alence active space,
but still choosing the "correct" virtual orbitals is not eas= y especially for transition states.
What do you think?
 
Thanks again,
Yingbin
 
On 11/20/05, errol lewars elewars%x%trentu.ca <owner-chemistry^ccl.net> wrote:
Sent to CCL by: errol lewars [el= ewars(!)trentu.ca]
2005 Nov 20

If your reaction is A--> B size= -consistency (SC) should not be a
problem. If it is A--> B + C, e.g. the energy of a dimer compared to= the
separated monomers, you have to worry about  SC.

&= quot;No good way... virtual orbitals". CASSCF is not a model chemistry= (see
e.g. Foresman and Frisch, "Exploring Chemistry with Electronic
Stru= ctutre Methods", so there in no _automatic_ way to choose the MOs ofthe active space. But people still use CASSCF and get useful results.

E. Lewars
=3D=3D=3D


Yingbin Ge yingbin.ge^gmail.com w= rote:

>Sent to CCL by: Yingbin Ge [= yingbin.ge]![gmail.com]
>------= =3D_Part_4657_175608.1132432456569
>Content-Type: text/plain; charset=3DISO-8859-1
>Content-Trans= fer-Encoding: quoted-printable
>Content-Disposition: inline
>>Hi CCLers,
> I am studying the PES of a small molecule and wond= ering
>whether CASSCF or CASPT2//CASSCF is an appropriate
>method fo= r the PES study since these methods are not
>size consistent. Another= downside of using CAS is that there
>is no good way of choosing virt= ual orbitals into the active space.
> Any comments?
> Thanks a lot!
>Yingbin
>
>= ------=3D_Part_4657_175608.1132432456569
>Content-Type: text/html; ch= arset=3DISO-8859-1
>Content-Transfer-Encoding: quoted-printable
&g= t;Content-Disposition: inline
>
><div>Hi CCLers,</div>
><div>&nb= sp;</div>
><div>I am studying the PES of a small molecule= and wondering</div>
><div>whether CASSCF or CASPT2//CASS= CF is an appropriate</div>
><div>method for the PES study since these methods are not<= /div>
><div>size consistent. Another downside of using CAS&a= mp;nbsp;is that there</div=3D
>
>
><div>is no go= od way of choosing virtual orbitals into the active space.</di=3D
>v>
><div>&nbsp;</div>
><div>An= y comments?</div>
><div>&nbsp;</div>
><= ;div>Thanks a lot!</div>
><div>Yingbin</div>
>
>------=3D_Part_4657_175608.1132432456569-->
>
&= gt;
>
>



-=3D This is automatically added to each= message by the mailing script =3D-
To recover the email address of the = author of the message, please change l= ook up the X-Original-From: line in the mail header.

E-mail to subsc= ribers: CHEMISTRY^ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-= mail to administrators: CHEMIS= TRY-REQUEST^ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
Subscribe/Unsubscribe:
     http://www.ccl.net/chemistry/sub_unsu= b.shtml

Before posting check wait time for next message at: http://www.ccl.net

Job advertisements: http://www.ccl.net/jobs

If your m= ail bounces from CCL with=20 5.7.1 error, check:
     http://www.ccl.net/spammers.txt

-+-+-+-+-+-+-+-= +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+




------=_Part_11499_24677866.1132528892393-- From owner-chemistry@ccl.net Sun Nov 20 19:19:00 2005 From: "makowskm{}chemia.uj.edu.pl" To: CCL Subject: CCL: Is CASSCF appropriate for study of PES? Message-Id: <-30014-051120050655-16145-Ph8lMWaIPUMF4XZgN1PYMA]_[server.ccl.net> X-Original-From: makowskm{=}chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-2 Date: Sun, 20 Nov 2005 10:16:13 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: makowskm]![chemia.uj.edu.pl > Hi CCLers, > I am studying the PES of a small molecule and wondering > whether CASSCF or CASPT2//CASSCF is an appropriate > method for the PES study since these methods are not > size consistent. Another downside of using CAS is that there > is no good way of choosing virtual orbitals into the active space. > Any comments? > Thanks a lot! > Yingbin The statement that they are not size consistent is not true. It depends how you choose your active space. If you study A + B = AB reaction size consistency would be kept if active space for AB is a direct sum of active spaces for A and B. Yes, this is true that finding active space appropriate for specific problem might be a hard work. Point is, if your system is multiconfigurational in its nature or electronic state changes on scan surface, CASSCF/CASPT2 or some kind of MRCI might be the only valid choice. Yours, Marcin Makowski -- Dr Marcin Makowski Jagiellonian University Department of Theoretical Chemistry email:makowskm[a]chemia.uj.edu.pl or Kyushu University email:marcin[a]cube.kyushu-u.ac.jp From owner-chemistry@ccl.net Sun Nov 20 23:01:00 2005 From: "angelo vargas vargas : chem.ethz.ch" To: CCL Subject: CCL:G: BSSE problem Message-Id: <-30015-051120090534-10023-vDRx32rTofxfz+xZIS8+lQ .. server.ccl.net> X-Original-From: angelo vargas Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Sun, 20 Nov 2005 14:26:16 +0100 MIME-Version: 1.0 Sent to CCL by: angelo vargas [vargas*_*chem.ethz.ch] Dear cclers I have a problem when I try to calculate bsse for the interaction between trifluoroacetone and trimethilammonium ion. The calculation for the trimethylammonium ion works but when I try to calculate the same for trifluoroacetone it doesn't. the input is $RunGauss # MP2/Aug-cc-pVDZ Opt=Z-matrix Guess=Indo SCF=tight massage gfinput gfprint IOP(6/7=3) pop=full Calcolo ! ! ! !interaction between trimethylammonium ion and trifluoro acetone ! 0 1 c c 1 cc2 c 1 cc3 2 ccc3 f 2 fc4 1 fcc4 3 dih4 f 2 fc5 1 fcc5 3 dih5 f 2 fc6 1 fcc6 3 dih6 o 1 oc7 2 occ7 5 dih7 h 3 hc8 1 hcc8 7 dih8 h 3 hc9 1 hcc9 7 dih9 h 3 hc10 1 hcc10 7 dih10 n 7 2.82266 1 132.681 3 -179.82 c 11 1.49578 7 113.497 1 -63.89 c 11 1.49577 7 113.175 1 64.357 c 11 1.49649 7 95.056 1 -179.82 h 11 1.04005 7 11.518 1 -0.61 h 12 1.09746 11 108.708 14 57.964 h 12 1.09826 11 108.484 14 -61.84 h 12 1.09644 11 108.752 14 178.067 h 13 1.09645 11 108.751 12 56.946 h 13 1.09826 11 108.485 12 -63.15 h 13 1.09746 11 108.706 12 177.052 h 14 1.09826 11 108.571 12 62.516 h 14 1.09720 11 108.685 12 -57.60 h 14 1.09720 11 108.683 12 -177.37 cc2 1.550892 cc3 1.493784 ccc3 116.263 fc4 1.362949 fcc4 110.618 dih4 179.733 fc5 1.346107 fcc5 110.533 dih5 60.178 fc6 1.346139 fcc6 110.499 dih6 -60.739 oc7 1.230561 occ7 118.122 dih7 -119.819 hc8 1.095608 hcc8 110.000 dih8 -0.288 hc9 1.102232 hcc9 109.199 dih9 121.322 hc10 1.102172 hcc10 109.241 dih10 -121.963 11 Nuc 0.0 12 Nuc 0.0 13 Nuc 0.0 14 Nuc 0.0 15 Nuc 0.0 16 Nuc 0.0 17 Nuc 0.0 18 Nuc 0.0 19 Nuc 0.0 20 Nuc 0.0 21 Nuc 0.0 22 Nuc 0.0 23 Nuc 0.0 24 Nuc 0.0 The output ends this way: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -488.590793281 A.U. after 13 cycles Convg = 0.9757D-08 -V/T = 2.0018 S**2 = 0.0000 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Warning: off-atom basis functions, so minimal bfn integration tests in XC quadrature. Range of M.O.s used for correlation: 8 370 NBasis= 370 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 363 NOA= 21 NOB= 21 NVA= 342 NVB= 342 **** Warning!!: The largest alpha MO coefficient is 0.70613767D+02 Disk-based method using ON**2 memory for 21 occupieds at a time. Estimated scratch disk usage= 2073594272 words. Actual scratch disk usage= 2072878496 words. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Logic failure, MDV= 4335045 NBuf= -3 but FulOut=F. Error termination via Lnk1e in /usr/local/api/g03/l906.exe at Sun Nov 6 17:15:35 2005. Job cpu time: 0 days 1 hours 16 minutes 57.1 seconds. File lengths (MBytes): RWF= 15900 Int= 0 D2E= 0 Chk= 4 Scr= 1 Segmentation fault (core dumped) Note that I am using the massage keyword with G03. I am relaxing the trifluoroacetone in presence of the basis of the trimethyl ammonium ion. The same calculation with B3LYP 6-31Gdp ends all right. Other similar calcualtions have converged when using guess=indo, but this one does not. Any help is appreciated Angelo From owner-chemistry@ccl.net Sun Nov 20 23:36:00 2005 From: "Evgeniy Gromov Evgeniy.Gromov]=[tc.pci.uni-heidelberg.de" To: CCL Subject: CCL:G: TDDFT in G03 Message-Id: <-30016-051120132858-31166-gl69Iuwl/7JvsYOAvDJ0tg=server.ccl.net> X-Original-From: Evgeniy Gromov Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Sun, 20 Nov 2005 19:28:52 +0100 MIME-Version: 1.0 Sent to CCL by: Evgeniy Gromov [Evgeniy.Gromov]~[tc.pci.uni-heidelberg.de] Dear All, I wonder whether it is possible to perform TDDFT calculation for excited states using Gaussian03. I did not find any proper keyword at Gaussian web page. I will very appreciate if someone shows me an example of Gaussian input for a TDDFT calculation. Thanks a lot! Best, Evgeniy -- _______________________________________ Dr. Evgeniy Gromov Theoretische Chemie Physikalisch-Chemisches Institut Im Neuenheimer Feld 229 D-69120 Heidelberg Germany Telefon: +49/(0)6221/545263 Fax: +49/(0)6221/545221 E-mail: evgeniy : tc.pci.uni-heidelberg.de _______________________________________