From chemistry-request@server.ccl.net Tue Apr  8 22:12:39 2003
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From: "Kwanyong Seo" <cupid@mail.kaist.ac.kr>
To: <nelson_fonseca@portugalmail.pt>
Cc: "CCL" <chemistry@ccl.net>
References: <1049792532.3e9290144577d@webmail.portugalmail.pt>
Subject: Re: CCL:Methods and basis sets to study hydrogen bonding
Date: Wed, 9 Apr 2003 11:11:39 +0900
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I think it is very large system. 
Perhaps, you should use density functional method-for example, B3LYP or B3PW91- 
and small basis set. 
And, you can also try using 'AllHBond' option.
However, I think that the most important thing is computer system resources.
If  you can super computer or parallel computing environment, you may be able to try using Moller-Plesset correlation methods and 6-31G* or 6-311G** basis set.

Best regards,
Kwanyong Seo.
 
----- Original Message ----- 
From: <nelson_fonseca@portugalmail.pt>
To: <chemistry@ccl.net>
Sent: Tuesday, April 08, 2003 6:02 PM
Subject: CCL:Methods and basis sets to study hydrogen bonding


> Dear All
> 
> I'm trying to perform some electonic calculation in supramolecular systems, and
> I´m interested in study intermolecular hydrogen bonds between two molecules.
> Can anyone advice me for the best methods (and basis sets) to study hydrogen
> bonding? Note that my system is composed of 100 atoms.
> 
> Thanks
> 
> Best regards
> 
> __________________________________________________________
> O email preferido dos portugueses agora com 
> 100Mb de espaço e acesso gratuito à Internet
> http://www.portugalmail.com/gold/
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> 


From chemistry-request@server.ccl.net Wed Apr  9 01:57:51 2003
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Date: Wed, 9 Apr 2003 13:58:42 +0800
From: Jinzhi Tan <jztan@mail.shcnc.ac.cn>
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Dear Sir:

I want to the difference between the HARVARD CHARMM and ACCELRYS CHARMM. Which one is the normally used? Thank you very much!

Jinzhi Tan

jztan@mail.shcnc.ac.cn
tanjinzhi@hotmail.com














From chemistry-request@server.ccl.net Wed Apr  9 13:47:16 2003
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Hi

I'm trying a calculation using a pseudopotential that has a odd number of
electrons in the core. And I'm using GAMESS.

As far as I can see the GAMESS don't accept that given the wrong
multiplicity for calculation.

Example

Using a f function for europium an f 7 element.

My pseudopotential include all 7 f unpaired electron. The valence shell
has a closed shell.

For the calculation, as I set the unpaired electron inside the core and
the valence has a closed shell, I expect the multiplicity as been singlet.
However, the program seems to read the total number of electron before
assigning the pseudopotential, what causes the calculation to stop due to
the wrong multiplicity.

Is there anyone has any idea about how may I fix this?

 ______________________________________________________________________
|                                                                      |
|Antonio Luiz Oliveira de Noronha   -   noronha@dedalus.lcc.ufmg.br    |
|EEPEMM - Eletronic Spectra and Electromagnetic Properties of Molecules|
|Theoretical Physical Chemistry                                        |
|Chemistry Departament - DQ                                            |
|UFMG - Federal University of Minas Gerais - Brazil                    |
|Av. Antonio Carlos, 6627 - Campus Pampulha                            |
|CEP 31270-901 - Belo Horizonte - MG - Brazil                          |
|VOICE +55 31 499 5757   -   FAX +55 31 499 5700                       |
|______________________________________________________________________|


From chemistry-request@server.ccl.net Wed Apr  9 11:55:08 2003
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From: "Shobe, Dave" <dshobe@sud-chemieinc.com>
To: "'CCL'" <chemistry@ccl.net>
Subject: TDDFT--summary
Date: Wed, 9 Apr 2003 11:53:28 -0400 
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Thanks to all who responded* to my questions on TDDFT.  I give a summary of
their responses below.

--Dave

*Tim Robinson, T. Daniel Crawford, Ulrike Salzner, Marcin Makowski,
'elewars', Stefan Grimme, Geoff Hutchinson.

++++++++++++++++++++++++++++++++++++++++++++++++++++

:: Time-dependent density functional theory (TDDFT) has become popular for
determining electronic 
:: excitation energies (approx. = lambda max in UV-visible spectroscopy) and
excited state properties.  
:: I know very little about this other than the name, but I would like to
learn.  So here are my questions.

:: 1. First, can one do TDDFT calculations using G98W?  There is a TD
command listed in the manual.  
:: I suppose that your route card would be something like this: 
::
:: # TD B3LYP 6-31G**  (?) 

This is the correct syntax, according to the responses.  You can also
specify NSTATES like you can with CIS.

:: 2. I normally use the hybrid functional B3LYP for ground state
calculations, as it seems to be one of 
:: the better functionals for that purpose.  But would a different
functional be recommended for TDDFT
:: calculations?

Most people said B3LYP was fine, although one response said that other
functionals perform somewhat better.  One responder mentioned
"asymptotically corrected functionals" which are unfortunately not included
in Gaussian 98 (maybe G03 will have them?).

Bibliography:
1. Hirata, Lee and Head-Gordon JCP 111 8904 (1999)
2. Bauernschmitt and Ahlrichs, CPL 256, 454 (1996)
3. K. B. Wiberg, R.E. Stratman, and M. J. Frisch, Chem Phys Lett, 1998, 297,
60
4. Head-Gordon et al. J Phys. Chem. A (2001) 105, p. 451.

:: 3. How good are the results compared to the CIS method?

TDDFT does not systematically overestimate transition energies the way CIS
does.   Also, it can describe types of excited states that CIS cannot
describe well.  If anything, the tendency is for TDDFT to underestimate
transition energies, especially for long conjugated pi systems.  ZINDO was
mentioned as a third alternative for organic systems.  [It would be nice if
ZINDO worked best with the conjugated pi systems that TDDFT has trouble
with, but no one has said this so far.]

Bibliography:
5. C. Diedrich S. Grimme, Systematic investigation of Modern Quantum
Chemical 
Methods to Predict Electronic Circular Dichroism Spectra, J. Phys. Chem. A, 
107, (2003), 2524-2539.
6. S. Grimme, M. Parac, Substantial errors from Time-dependent density 
functional theory for the calculation of excited states of large pi-systems,

ChemPhysChem., 4, (2003), 292-295.
7. J. Fabian et. al., THEOCHEM, 2002, 594, 41-53

:: 4. What caveats and common beginners' mistakes are there with TDDFT? 

I was advised to include diffuse functions in the basis set, and to set
NSTATES high enough to ensure the states of interest were all there.  



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<HTML>
<HEAD>
<META HTTP-EQUIV=3D"Content-Type" CONTENT=3D"text/html; =
charset=3Diso-8859-1">
<META NAME=3D"Generator" CONTENT=3D"MS Exchange Server version =
5.5.2653.12">
<TITLE>TDDFT--summary</TITLE>
</HEAD>
<BODY>

<P><FONT SIZE=3D2>Thanks to all who responded* to my questions on =
TDDFT.&nbsp; I give a summary of their responses below.</FONT>
</P>

<P><FONT SIZE=3D2>--Dave</FONT>
</P>

<P><FONT SIZE=3D2>*Tim Robinson, T. Daniel Crawford, Ulrike Salzner, =
Marcin Makowski, 'elewars', Stefan Grimme, Geoff Hutchinson.</FONT>
</P>

<P><FONT =
SIZE=3D2>++++++++++++++++++++++++++++++++++++++++++++++++++++</FONT>
</P>

<P><FONT SIZE=3D2>:: Time-dependent density functional theory (TDDFT) =
has become popular for determining electronic </FONT>
<BR><FONT SIZE=3D2>:: excitation energies (approx. =3D lambda max in =
UV-visible spectroscopy) and excited state properties.&nbsp; </FONT>
<BR><FONT SIZE=3D2>:: I know very little about this other than the =
name, but I would like to learn.&nbsp; So here are my questions.</FONT>
</P>

<P><FONT SIZE=3D2>:: 1. First, can one do TDDFT calculations using =
G98W?&nbsp; There is a TD command listed in the manual.&nbsp; </FONT>
<BR><FONT SIZE=3D2>:: I suppose that your route card would be something =
like this: </FONT>
<BR><FONT SIZE=3D2>::</FONT>
<BR><FONT SIZE=3D2>:: # TD B3LYP 6-31G**&nbsp; (?) </FONT>
</P>

<P><FONT SIZE=3D2>This is the correct syntax, according to the =
responses.&nbsp; You can also specify NSTATES like you can with =
CIS.</FONT>
</P>

<P><FONT SIZE=3D2>:: 2. I normally use the hybrid functional B3LYP for =
ground state calculations, as it seems to be one of </FONT>
<BR><FONT SIZE=3D2>:: the better functionals for that purpose.&nbsp; =
But would a different functional be recommended for TDDFT</FONT>
<BR><FONT SIZE=3D2>:: calculations?</FONT>
</P>

<P><FONT SIZE=3D2>Most people said B3LYP was fine, although one =
response said that other functionals perform somewhat better.&nbsp; One =
responder mentioned "asymptotically corrected functionals" which are =
unfortunately not included in Gaussian 98 (maybe G03 will have =
them?).</FONT></P>

<P><FONT SIZE=3D2>Bibliography:</FONT>
<BR><FONT SIZE=3D2>1. Hirata, Lee and Head-Gordon JCP 111 8904 =
(1999)</FONT>
<BR><FONT SIZE=3D2>2. Bauernschmitt and Ahlrichs, CPL 256, 454 =
(1996)</FONT>
<BR><FONT SIZE=3D2>3. K. B. Wiberg, R.E. Stratman, and M. J. Frisch, =
Chem Phys Lett, 1998, 297, 60</FONT>
<BR><FONT SIZE=3D2>4. Head-Gordon et al. J Phys. Chem. A (2001) 105, p. =
451.</FONT>
</P>

<P><FONT SIZE=3D2>:: 3. How good are the results compared to the CIS =
method?</FONT>
</P>

<P><FONT SIZE=3D2>TDDFT does not systematically overestimate transition =
energies the way CIS does.&nbsp;&nbsp; Also, it can describe types of =
excited states that CIS cannot describe well.&nbsp; If anything, the =
tendency is for TDDFT to underestimate transition energies, especially =
for long conjugated pi systems.&nbsp; ZINDO was mentioned as a third =
alternative for organic systems.&nbsp; [It would be nice if ZINDO =
worked best with the conjugated pi systems that TDDFT has trouble with, =
but no one has said this so far.]</FONT></P>

<P><FONT SIZE=3D2>Bibliography:</FONT>
<BR><FONT SIZE=3D2>5. C. Diedrich S. Grimme, Systematic investigation =
of Modern Quantum Chemical </FONT>
<BR><FONT SIZE=3D2>Methods to Predict Electronic Circular Dichroism =
Spectra, J. Phys. Chem. A, </FONT>
<BR><FONT SIZE=3D2>107, (2003), 2524-2539.</FONT>
<BR><FONT SIZE=3D2>6. S. Grimme, M. Parac, Substantial errors from =
Time-dependent density </FONT>
<BR><FONT SIZE=3D2>functional theory for the calculation of excited =
states of large pi-systems, </FONT>
<BR><FONT SIZE=3D2>ChemPhysChem., 4, (2003), 292-295.</FONT>
<BR><FONT SIZE=3D2>7. J. Fabian et. al., THEOCHEM, 2002, 594, =
41-53</FONT>
</P>

<P><FONT SIZE=3D2>:: 4. What caveats and common beginners' mistakes are =
there with TDDFT? </FONT>
</P>

<P><FONT SIZE=3D2>I was advised to include diffuse functions in the =
basis set, and to set NSTATES high enough to ensure the states of =
interest were all there.&nbsp; </FONT></P>
<BR>

</BODY>
</HTML>
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From chemistry-request@server.ccl.net Wed Apr  9 10:45:07 2003
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Message-ID: <3E9432C4.3080003@tech.chem.ethz.ch>
Date: Wed, 09 Apr 2003 16:48:36 +0200
From: angelo vargas <vargas@tech.chem.ethz.ch>
Organization: ETHZ
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Hallo
does anybody know a list of command line instructions for the Molden 
Z-Matrix editor?
For example with ctrl-u I delete a field  (bond lenght or angle)

but for example how do you add an atom to the Z-Matrix from keyboard?
Using the mouse is extremely tiresome and these things are not written 
in the Molden tutorial
Thanks in advance
Angelo

-- 
_______________________________________________________________________
Angelo Vargas 
Institute for Chemical and Bio Engineering
Swiss Federal Institute of Technology (ETHZ)
ETH Hönggerberg,   Telefon:  0041/1/633 42 32, Room HCl E 129
Zürich - Switzerland       Fax:      0041/1/632 11 63
E-mail:   vargas@tech.chem.ethz.ch 
http://mercury.ethz.ch/members/vargas/
________________________________________________________________________




From chemistry-request@server.ccl.net Wed Apr  9 07:17:09 2003
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Date: Wed, 9 Apr 2003 13:17:12 +0200
From: Grzegorz Bakalarski <grzesb@biogeo.uw.edu.pl>
To: Alain Borel <aborel@uiuc.edu>
Cc: chemistry@ccl.net
Subject: Re: CCL:g03 on athlon in parallel
Message-ID: <20030409111712.GB12096@exasp.biogeo.uw.edu.pl>
References: <20030408153049.GA7819@exasp.biogeo.uw.edu.pl> <XFMail.20030408111602.aborel@uiuc.edu>
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On Tue, Apr 08, 2003 at 11:16:02AM -0600, Alain Borel wrote:
> 
> On 08-Apr-2003 Grzegorz Bakalarski wrote:
> > Should I compile in another way? Are there any setting in Linux
> > I should activate ???
> 
> The 1st thing to check is whether you're running an SMP-enabled kernel. What's
> the output of:
> cat /proc/cpuinfo

processor       : 0
vendor_id       : AuthenticAMD
cpu family      : 6
model           : 6
model name      : AMD Athlon(tm) MP 2000+
stepping        : 2
cpu MHz         : 1666.825
cache size      : 256 KB
Physical processor ID   : 0
Number of siblings      : 1
fdiv_bug        : no
hlt_bug         : no
f00f_bug        : no
coma_bug        : no
fpu             : yes
fpu_exception   : yes
cpuid level     : 1
wp              : yes
flags           : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 mmx fxsr sse syscall mmxext 3dnowext 3dnow
bogomips        : 3307.27

processor       : 1
vendor_id       : AuthenticAMD
cpu family      : 6
model           : 6
model name      : AMD Athlon(tm) MP
stepping        : 2
cpu MHz         : 1666.825
cache size      : 256 KB
Physical processor ID   : 0
Number of siblings      : 1
fdiv_bug        : no
hlt_bug         : no
f00f_bug        : no
coma_bug        : no
fpu             : yes
fpu_exception   : yes
cpuid level     : 1
wp              : yes
flags           : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 mmx fxsr sse syscall mmxext 3dnowext 3dnow
bogomips        : 3332.58



> 
> Does it report both processors? If not, you need to install an SMP kernel in
> order to take full advantage of your hardware.
> 
As you can see both processors are enabled ...

Grzegorz


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