From owner-chemistry@ccl.net Sun Nov 20 10:50:00 2005
From: "Perry E. Metzger perry(!)piermont.com" <owner-chemistry^^server.ccl.net>
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" <perry]=[piermont.com>
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Date: Sun, 20 Nov 2005 10:44:47 -0500
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Sent to CCL by: "Perry E. Metzger" [perry/a\piermont.com]
"Jim Kress ccl_nospam###kressworks.com" <owner-chemistry+/-ccl.net> 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" <owner-chemistry^-^server.ccl.net>
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 <elewars:_:trentu.ca>
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Date: Sun, 20 Nov 2005 13:11:28 -0500
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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
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>
>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
>
><div>Hi CCLers,</div>
><div> </div>
><div>I am studying the PES of a small molecule and wondering</div>
><div>whether CASSCF or CASPT2//CASSCF is an appropriate</div>
><div>method for the PES study since these methods are not</div>
><div>size consistent. Another downside of using CAS is that there</div=
>
>
><div>is no good way of choosing virtual orbitals into the active space.</di=
>v>
><div> </div>
><div>Any comments?</div>
><div> </div>
><div>Thanks a lot!</div>
><div>Yingbin</div>
>
>------=_Part_4657_175608.1132432456569-->
>
>
>
>
From owner-chemistry@ccl.net Sun Nov 20 18:23:00 2005
From: "Yingbin Ge yingbin.ge**gmail.com" <owner-chemistry:server.ccl.net>
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 <yingbin.ge|gmail.com>
Content-Type: multipart/alternative;
boundary="----=_Part_11499_24677866.1132528892393"
Date: Sun, 20 Nov 2005 17:21:32 -0600
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Sent to CCL by: Yingbin Ge [yingbin.ge(_)gmail.com]
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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 <owner-chemistry^ccl.net>
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 <http://yingbin.ge>]![gmail.com<h=
ttp://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
> >
> ><div>Hi CCLers,</div>
> ><div> </div>
> ><div>I am studying the PES of a small molecule and wondering</div>
> ><div>whether CASSCF or CASPT2//CASSCF is an appropriate</div>
> ><div>method for the PES study since these methods are not</div>
> ><div>size consistent. Another downside of using CAS is that
> there</div=3D
> >
> >
> ><div>is no good way of choosing virtual orbitals into the active
> space.</di=3D
> >v>
> ><div> </div>
> ><div>Any comments?</div>
> ><div> </div>
> ><div>Thanks a lot!</div>
> ><div>Yingbin</div>
> >
> >------=3D_Part_4657_175608.1132432456569-->
> >
> >
> >
> >
>
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D->
>
>
>
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Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline
<div>Thanks for your kind reply!</div>
<div>I need to study all possible reaction pathways of a small molecular sy=
stem for example:</div>
<div>A --> B + C</div>
<div>A --> D + E</div>
<div>D + E --> F + G</div>
<div>F + G --> H</div>
<div>H --> A</div>
<div>...</div>
<div>And then I need to get the relative energies of local minima and trans=
ition states (TS)</div>
<div>of the above reactions. </div>
<div>Different sigma bonds are broken and/or formed in the above react=
ions, which</div>
<div>makes it hard to choose the active space for every reaction =
consistently. </div>
<div>However I need to get the relative energies right, at least within 2 k=
cal/mol accuracy.</div>
<div>CCSD(T) or QCISD(T) does not do well for TS structures with streching =
bonds. </div>
<div>That's why I resort to the CAS methods. I plan to use the full v=
alence active space,</div>
<div>but still choosing the "correct" virtual orbitals is not eas=
y especially for transition states.</div>
<div>What do you think? </div>
<div> </div>
<div>Thanks again,</div>
<div>Yingbin</div>
<div> </div>
<div><span class=3D"gmail_quote">On 11/20/05, <b class=3D"gmail_sendername"=
>errol lewars elewars%x%trentu.ca</b> <<a href=3D"mailto:owner-chemistry=
^ccl.net">owner-chemistry^ccl.net</a>> wrote:</span>
<blockquote class=3D"gmail_quote" style=3D"PADDING-LEFT: 1ex; MARGIN: 0px 0=
px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Sent to CCL by: errol lewars [el=
ewars(!)trentu.ca]<br>2005 Nov 20<br><br>If your reaction is A--> B size=
-consistency (SC) should not be a
<br>problem. If it is A--> B + C, e.g. the energy of a dimer compared to=
the<br>separated monomers, you have to worry about SC.<br><br>&=
quot;No good way... virtual orbitals". CASSCF is not a model chemistry=
(see<br>
e.g. Foresman and Frisch, "Exploring Chemistry with Electronic<br>Stru=
ctutre Methods", so there in no _automatic_ way to choose the MOs of<b=
r>the active space. But people still use CASSCF and get useful results.
<br><br>E. Lewars<br>=3D=3D=3D<br><br><br>Yingbin Ge yingbin.ge^gmail.com w=
rote:<br><br>>Sent to CCL by: Yingbin Ge [<a href=3D"http://yingbin.ge">=
yingbin.ge</a>]![<a href=3D"http://gmail.com">gmail.com</a>]<br>>------=
=3D_Part_4657_175608.1132432456569
<br>>Content-Type: text/plain; charset=3DISO-8859-1<br>>Content-Trans=
fer-Encoding: quoted-printable<br>>Content-Disposition: inline<br>><b=
r>>Hi CCLers,<br>> I am studying the PES of a small molecule and wond=
ering
<br>>whether CASSCF or CASPT2//CASSCF is an appropriate<br>>method fo=
r the PES study since these methods are not<br>>size consistent. Another=
downside of using CAS is that there<br>>is no good way of choosing virt=
ual orbitals into the active space.
<br>> Any comments?<br>> Thanks a lot!<br>>Yingbin<br>><br>>=
------=3D_Part_4657_175608.1132432456569<br>>Content-Type: text/html; ch=
arset=3DISO-8859-1<br>>Content-Transfer-Encoding: quoted-printable<br>&g=
t;Content-Disposition: inline
<br>><br>><div>Hi CCLers,</div><br>><div>&nb=
sp;</div><br>><div>I am studying the PES of a small molecule=
and wondering</div><br>><div>whether CASSCF or CASPT2//CASS=
CF is an appropriate</div>
<br>><div>method for the PES study since these methods are not<=
/div><br>><div>size consistent. Another downside of using CAS&a=
mp;nbsp;is that there</div=3D<br>><br>><br>><div>is no go=
od way of choosing virtual orbitals into the active space.</di=3D
<br>>v><br>><div>&nbsp;</div><br>><div>An=
y comments?</div><br>><div>&nbsp;</div><br>><=
;div>Thanks a lot!</div><br>><div>Yingbin</div>
<br>><br>>------=3D_Part_4657_175608.1132432456569--><br>><br>&=
gt;<br>><br>><br><br><br><br>-=3D This is automatically added to each=
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------=_Part_11499_24677866.1132528892393--
From owner-chemistry@ccl.net Sun Nov 20 19:19:00 2005
From: "makowskm{}chemia.uj.edu.pl" <owner-chemistry]_[server.ccl.net>
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
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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" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL:G: BSSE problem
Message-Id: <-30015-051120090534-10023-vDRx32rTofxfz+xZIS8+lQ .. server.ccl.net>
X-Original-From: angelo vargas <vargas^_^chem.ethz.ch>
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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" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL:G: TDDFT in G03
Message-Id: <-30016-051120132858-31166-gl69Iuwl/7JvsYOAvDJ0tg=server.ccl.net>
X-Original-From: Evgeniy Gromov <Evgeniy.Gromov*tc.pci.uni-heidelberg.de>
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Date: Sun, 20 Nov 2005 19:28:52 +0100
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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
_______________________________________