From chemistry-request@ccl.net Tue May 17 06:11:18 2005
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Disposition-Notification-To: Heidi Rohwer <heidi.rohwer :: aci.uni-heidelberg.de>
Date: Tue, 17 May 2005 11:05:20 +0200
From: Heidi Rohwer <heidi.rohwer :: aci.uni-heidelberg.de>
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To: CHEMISTRY :: ccl.net
Subject: DFT functionals with varying amounts of HF exchange
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Hello All

I am trying to do some DFT calculations with the BLYP functional, 
varying the amount of HF exchange using the Gaussian IOps.
According to the Gaussian 03 Users Reference, the the IOps 3/76, 3/77 
and 3/78 are used for this. To quote the relevant section fron the Users 
References:

> *User-Defined Models.* /Gaussian 03 /can use any model of the general 
> form:
>
> P_2 E_X ^HF + P_1 (P_4 E_X ^Slater + P_3 N E_x ^non-local ) + P_6 E_C 
> ^local + P_5 N E_C ^non-local
>
> The only available local exchange method is Slater (*S*), which should 
> be used when only local exchange is desired. Any combinable non-local 
> exchange functional and combinable correlation functional may be used 
> (as listed previously).
>
> You specify the values of the six parameters with various non-standard 
> options to the program:
>
>    *
>
>       *IOp(3/76*=/mmmm//m//nnnn//n/) sets P_1 to/ mmmmm//10000 and P_2
>       to /nnnnn//10000. P_1 is usually set to either 0.0 or 1.0,
>       depending on whether an exchange functional is desired or not,
>       and any scaling is accomplished using P_3 and P_4 .
>
>    *
>
>       *IOp(3/77*=/mmmm//m//nnnn//n/) sets P_3 to /mmmmm//10000 and P_4
>       to /nnnnn//10000.
>
>     * *IOp(3/78*=/mmmm//m//nnnnn/) sets P_5 to /mmmmm//10000 and P_6
>       to /nnnnn//10000.
>
> For example,* IOp(3/76=1000005000*) sets P_1 to 1.0 and P_2 to 0.5. 
> Note that all values must be expressed using five digits, adding any 
> necessary leading zeros.
>
> Here is a route section specifying the functional corresponding to the 
> *B3LYP* keyword:
>
># BLYP IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000
>

However, the Users Reference does not say where the basis set or the 
rest of the keywords are specified, or whether the order and spcing are 
important (as they often are in Gaussian).

I tried to vary the amount of HF exchange, but my calculations kept 
crashing, so I tried the example given in the Users Manual for the B3LYP 
functional, using the following input:

> #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) 
> IOp=(3/78=0810010000) Opt

But the calculation crashes with the error message:

> Will use up to 2 processors via shared memory.
> Default route: MaxDisk=230000000 SCF=Tight MP2=FullDirect
> ----------------------------------------------------------------------
> #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) IOp=(3/78=08
> 10010000) Opt
> ----------------------------------------------------------------------
> QPERR --- AN AMBIGUOUS KEYWORD WAS DETECTED.
> OP(3/76=1000002000) IOP=(3/77=0720008000
> '
> Last state="GCL"
> TCursr= 88 LCursr= 36
> Error termination via Lnk1e in /work/soft/g03/p6/g03/l1.exe at Tue May 
> 17 10:46:43 2005.
> Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds.
> File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1

I tried an alternative input, specifying the basis set after the IOps:

> #BLYP IOp(3/76=1000002000) IOp=(3/77=0720008000) 
> IOp=(3/78=0810010000)/6-31G(d) Opt

But I get the same error message as before.

Any help solving this problem would be much appreciated!

Regards
Heidi Rohwer




From chemistry-request@ccl.net Tue May 17 03:58:43 2005
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To: Luigi Cavallo <cavallo :: chemistry.unina.it>
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Subject: Re: CCL:Summary Opteron vs Nocona
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Hello Luigi and All!

On Tue, 17 May 2005, Luigi Cavallo wrote:

> However, there's one point about opterons. AMD just announced dual-core cpus,
> which should perform far better than the single-core shipped now.
> I contacted resellers here in italy, and they say that dual-core cpus will be
> shipped after the summer. If you buy opetrons now they can sell you single-core.
> Is this true ? Any out of there has been able to buy AMD with dual-core cpus as
> the 275 ?

I don't know about AMD's mass shipping schedule, but I do know that there 
will always be better and faster chips "after the summer". Or winter or 
whatever time period of choice :-) I don't think it in general is worth 
waiting for the next family of CPU's. Instead, get what is available when 
you need it (if possible, of course). I don't know how much better the
price/performance ratio of dual cores would be, at least in the beginning, 
when counting in all the costs of motherboards etc.

Also, after the dual core chips ship, there will be a lag before proper 
drivers/kernel patches for Linux appear. It took a year after release 
before a general AMD64 system could be considered usable for production 
under Linux. OK, the jump to dual core might not be that big, but I would 
be quite surprised if it immediately worked optimally.

Have a nice day,
     Mikael J.
     http://www.helsinki.fi/~mpjohans/


From chemistry-request@ccl.net Tue May 17 11:15:57 2005
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Dear All,

    The Department of Chemistry, Faculty of Science, Cairo University is
pleased to announce the Biannual Conference on Chemistry Chem.04. The
venue for the Conference is the University of Cairo, and the scientific
program will take place during 5-8 March, 2006.
This event provides a forum for fostering scientific exchange and
collaboration. All interested chemists are encouraged to attend and
contribute to the program.
The conference will focus on new and emerging trends in
chemistry. Original relevant aspects of biological, medicinal,
stereochemistry, natural products and industrial chemistry will be
featured in a program which seeks to cater to a wide range of interests in
contemporary chemistry and offers a visionary perspective on future
challenges and opportunities in the field.

Session on "Femtosecond chemistry" and "H-bond structures and
dynamics"

Invited international lectures confirmed so far are:
G. Gerber (Wuerzburg)
 Analysis and optimal control of chemical reactions
H. Kauffmann (Vienna)
 Applications to polymers
J.-L. Martin (Paris)
 Applications to bio-molecules
A.D. Bandrauk (Sherbrook)
 Quantum theory for femto- and attosecond chemistry
O. Khn ( Berlin)
 Hydrogen bond dynamics: from gas to condensed phase
K. Takatsuka (Tokyo)
  Quantum electron dynamics in hydrogen bonds

                   Workshops
A one-day workshop will be conducted in each of the following areas:

           Thermal Analysis Mass Spectrometry
Organized by  Prof.  Nour El-Dein Tawfik

                       NMR  Techniques
Organized by  Prof. Dr. Ahmed Farag

The registration in any of these workshops should be indicated in the
conference application form. Conference registration entitles applicants

to a 50% discount  in the workshop registration fee.


Informal Tutorial
A pre-conference tutorial/workshop will be held on the
"Simulation of wave packet dynamics on computer". It will address topics
such as laser pulse control and some other theoretical aspects. The
workshop will be delivered by Professor J. Manz,  Professor O. Khn and
Mohamed Shibl of the Free University Berlin, Germany. duration: 6 hrs.


Accommodation
Hotel reservation for participants will be available on request in various
areas and rates, in addition to a limited number of rooms in the
University Guesthouse. Request for reservation should be made as early as
possible.


Conference Fee
   The registration fee for Egyptians: L.E. 500 for participants and
L.E. 200 for accompanying persons. For Non-Egyptians the registration fee
is  350. The registration fees for any of the workshops: L.E. 200.  The
registration fee for any of the tutorials: L.E. 100. The registration fee
covers the scientific meetings, lunches, closing banquet, excursions or a
city tour. Payment of accommodation or of registration fee is made on site
upon arrival or via The National Bank of Egypt, Cairo University Branch,
Ac. No. 710517


You will be announced with more details later.

Mohamed Shibl

===========================================================================
Mohamed F. Shibl

Freie Universitt Berlin
Fachbereich Biologie, Chemie, Pharmazie
Institut fr Chemie - Physikalische und Theoretische Chemie
Takustr. 3
14195 Berlin
Germany
Office: 35.18
Phone : +49-30-838-52645
Fax     : +49-30-838-54792
E-mail : mfshibl #%# chemie.fu-berlin.de

http://userpage.chemie.fu-berlin.de/~mfshibl/
===========================================================================


From chemistry-request@ccl.net Tue May 17 10:52:44 2005
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From: Michele Lunelli <efunit _(a)_ yahoo.it>
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To: chemistry _(a)_ ccl.net
Subject: Re: CCL:How to get bond stretching and bending force constants from
  gaussian freq calculation
References: <6.1.2.0.2.20050506163222.02443960 _(a)_ mail.ulyssis.org>
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eric breynaert wrote:

> 
> Is it possible to get bond stretching and bending force constants from a 
> gaussian freq calculation?
> 

Take a look to these papers:

S.M. Seminario, Int. J. Quantum Chemistry: Quantum Chemistry Symposium, 
30, 1271-1277 (1996)

U. Ryde, Proteins, 21, 40-56 (1995)


Regards,
Michele Lunelli



From chemistry-request@ccl.net Tue May 17 14:15:20 2005
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Subject: Re: CCL:Summary Opteron vs Nocona
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> > However, there's one point about opterons. AMD just announced dual-core cpus,
> > which should perform far better than the single-core shipped now.

for cache-friendly applications that don't mind somewhat lower clocks.

> whatever time period of choice :-) I don't think it in general is worth 
> waiting for the next family of CPU's. Instead, get what is available when 

it depends on how advantageous the change is.  for instance, if you are 
heat or footprint-constrained in your machineroom, AMD's dual-core might 
well be worth waiting for, since they are compact and noticably cooler 
than two single-core chips.

> price/performance ratio of dual cores would be, at least in the beginning, 
> when counting in all the costs of motherboards etc.

if you have cache-friendly code, dual-core is very effective.
other components are basically the same, therefore no price premium.

AFAIKT, AMD hasn't announced DC pricing yet:
http://www.amd.com/us-en/Weblets/0,,7832_8366_609,00.html
the premium for 8xx chips is noticably higher than twice the 
price of the same-clock single-core.  but of course you save 
with fewer motherboards, chassis, etc.

> Also, after the dual core chips ship, there will be a lag before proper 
> drivers/kernel patches for Linux appear. It took a year after release 

no, DC is such a minor architectural change that it's already supported.

regards, mark hahn.
sharcnet/mcmaster



From chemistry-request@ccl.net Tue May 17 13:31:11 2005
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Hi Im making a multinuclear NMR study both theorical and experimental with a mercury complex. So i start by the ligand, ive run the optimized structure at MP2 and DFT, MP2//6-31G** BLYP//6-31G**, and the shields were obtained using GIAO all of this in gaussian98. The results shows that the MP2 make good correlation with the experimental C13 shifts, but not with the N15 and O17. In the other hand the DFT have the inverse behavior.
The question is someone has information about this behavior. Is there any comparative study between MP2 and DFT using these nucleus. Thanks for all  


From chemistry-request@ccl.net Tue May 17 12:54:55 2005
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From: "Dr. Daniel Glossman-Mitnik" <daniel.glossman)at(cimav.edu.mx>
To: "'Heidi Rohwer'" <heidi.rohwer)at(aci.uni-heidelberg.de>, <CHEMISTRY)at(ccl.net>
Subject: RE: DFT functionals with varying amounts of HF exchange
Date: Tue, 17 May 2005 08:50:35 -0600
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Dear Heidi:

You need to leave a space between # and the B of B3LYP in your route
section.

Hopes this helps. Best regards,

                                    Daniel

*********************************************************************
                  Dr. Daniel Glossman-Mitnik
                    Grupo QCOSMO - CIMAV
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        Miguel de Cervantes 120 - Comp. Ind. Chihuahua
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-----Mensaje original-----
De: Computational Chemistry List [mailto:chemistry-request)at(ccl.net] En
nombre de Heidi Rohwer
Enviado el: Martes, 17 de Mayo de 2005 03:05 a.m.
Para: CHEMISTRY)at(ccl.net
Asunto: CCL:DFT functionals with varying amounts of HF exchange

Hello All

I am trying to do some DFT calculations with the BLYP functional, 
varying the amount of HF exchange using the Gaussian IOps.
According to the Gaussian 03 Users Reference, the the IOps 3/76, 3/77 
and 3/78 are used for this. To quote the relevant section fron the Users

References:

> *User-Defined Models.* /Gaussian 03 /can use any model of the general 
> form:
>
> P_2 E_X ^HF + P_1 (P_4 E_X ^Slater + P_3 N E_x ^non-local ) + P_6 E_C 
> ^local + P_5 N E_C ^non-local
>
> The only available local exchange method is Slater (*S*), which should

> be used when only local exchange is desired. Any combinable non-local 
> exchange functional and combinable correlation functional may be used 
> (as listed previously).
>
> You specify the values of the six parameters with various non-standard

> options to the program:
>
>    *
>
>       *IOp(3/76*=/mmmm//m//nnnn//n/) sets P_1 to/ mmmmm//10000 and P_2
>       to /nnnnn//10000. P_1 is usually set to either 0.0 or 1.0,
>       depending on whether an exchange functional is desired or not,
>       and any scaling is accomplished using P_3 and P_4 .
>
>    *
>
>       *IOp(3/77*=/mmmm//m//nnnn//n/) sets P_3 to /mmmmm//10000 and P_4
>       to /nnnnn//10000.
>
>     * *IOp(3/78*=/mmmm//m//nnnnn/) sets P_5 to /mmmmm//10000 and P_6
>       to /nnnnn//10000.
>
> For example,* IOp(3/76=1000005000*) sets P_1 to 1.0 and P_2 to 0.5. 
> Note that all values must be expressed using five digits, adding any 
> necessary leading zeros.
>
> Here is a route section specifying the functional corresponding to the

> *B3LYP* keyword:
>
># BLYP IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000
>

However, the Users Reference does not say where the basis set or the 
rest of the keywords are specified, or whether the order and spcing are 
important (as they often are in Gaussian).

I tried to vary the amount of HF exchange, but my calculations kept 
crashing, so I tried the example given in the Users Manual for the B3LYP

functional, using the following input:

> #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) 
> IOp=(3/78=0810010000) Opt

But the calculation crashes with the error message:

> Will use up to 2 processors via shared memory.
> Default route: MaxDisk=230000000 SCF=Tight MP2=FullDirect
> ----------------------------------------------------------------------
> #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) IOp=(3/78=08
> 10010000) Opt
> ----------------------------------------------------------------------
> QPERR --- AN AMBIGUOUS KEYWORD WAS DETECTED.
> OP(3/76=1000002000) IOP=(3/77=0720008000
> '
> Last state="GCL"
> TCursr= 88 LCursr= 36
> Error termination via Lnk1e in /work/soft/g03/p6/g03/l1.exe at Tue May

> 17 10:46:43 2005.
> Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds.
> File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1

I tried an alternative input, specifying the basis set after the IOps:

> #BLYP IOp(3/76=1000002000) IOp=(3/77=0720008000) 
> IOp=(3/78=0810010000)/6-31G(d) Opt

But I get the same error message as before.

Any help solving this problem would be much appreciated!

Regards
Heidi Rohwer




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From chemistry-request@ccl.net Tue May 17 16:24:05 2005
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Dear Colleagues,

BindingDB (www.bindingdb.org) has been changed to let you download query results as SDfiles. These include both chemical structures and affinity data. 

There may still be a few bugs, so let us know of any problems you may encounter.  Suggestions are also welcome

Best regards,
Mike


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Untitled
Dear Colleague,
I am working on transition states corresponding to the C-C bond cleavage step on B3LYP level. I just located one which looks reasonable in terms of the enthalpy of formation, vibrational mode (only one imaginary frequency whose motion looks okay in GV), and reasonable geometry. However, IRC result is not good; both forward and reverse directions end up to the intermediate (no decomposition, but all recombination.)
Should I say this is not the 'right' TS?
What this kind of TS physically means?
Thanks for reading.
Hohjai Lee
------------------------------------------------------------------------------
Hohjai Lee
Nano&Environmental Science Lab.
503, Asan Science Hall, Dep't of Chemistry, Korea Univ.
5-1, Anam-dong, Sungbuk-gu, Seoul, 136-701 KOREA
Tel : (+82)-2-3290-3617, (+82)-2-3290-3550 FAX : (+82)-2-3290-3121
E-mail : hohjai_y)at(korea.ac.kr
Homepage : http://neslab.korea.ac.kr
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<BODY style="FONT-SIZE: 10pt; FONT-FAMILY: 1<82" text=black vLink=purple aLink=red link=blue bgColor=white>
<P><FONT face=Arial>Dear Colleague, </FONT></P>
<P style="MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px"><FONT face=Arial>I am working on transition states corresponding to the C-C bond cleavage step on B3LYP level. I just located one which looks reasonable in terms of the enthalpy of formation, vibrational mode (only one imaginary frequency whose motion looks okay in GV), and reasonable geometry. However, IRC result is not good; both forward and reverse directions end up to the intermediate (no decomposition, but all recombination.) </FONT></P>
<P style="MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px"><FONT face=Arial>Should I say this is not the 'right'&nbsp;TS? </FONT></P>
<P style="MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px"><FONT face=Arial>What this kind of TS physically means? </FONT></P>
<P style="MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px"><FONT face=Arial>Thanks for reading. </FONT></P>
<P style="MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px"><FONT face=Arial>Hohjai Lee </FONT></P>
<P style="MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px"><FONT face=Arial size=3></FONT>&nbsp;</P></BODY></HTML>
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<BODY><P><FONT color=firebrick>------------------------------------------------------------------------------</FONT></P>
<P><FONT size=2>Hohjai Lee </FONT></P>
<P><FONT size=2>Nano&amp;Environmental Science Lab.</FONT></P>
<P><FONT size=2>503, Asan Science Hall, Dep't of Chemistry, Korea Univ.</FONT></P>
<P><FONT size=2>5-1, Anam-dong, Sungbuk-gu, Seoul, 136-701 KOREA </FONT></P>
<P><FONT size=2>Tel : (+82)-2-3290-3617, (+82)-2-3290-3550 FAX : (+82)-2-3290-3121 </FONT></P>
<P><FONT size=2>E-mail : </FONT><A href="mailto:hohjai_y)at(korea.ac.kr"><FONT size=2>hohjai_y)at(korea.ac.kr</FONT></A><FONT size=2> </FONT></P>
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From chemistry-request@ccl.net Tue May 17 15:36:04 2005
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To: Mikael Johansson <mpjohans)at(pcu.helsinki.fi>, CHEMISTRY)at(ccl.net
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Hi Mikael,

The dual core Opterons are pin compatible with current Opterons and only a=
=20
BIOS update should be necessary. Given that most OSes in use support=20
multiple processors, no new drivers, kernel patches, etc., are required.=20
That is, flash your BIOS, install a dual core CPU, boot your OS (with kerne=
l=20
that supports SMP), and you're done. Because the single and dual core=20
processors are pin compatible, Luigi could order/build his cluster today an=
d=20
swap CPUs for dual core Opterons in 6-12 mos.

Rich

On 5/17/05, Mikael Johansson <mpjohans)at(pcu.helsinki.fi> wrote:
>=20
>=20
> Hello Luigi and All!
>=20
> On Tue, 17 May 2005, Luigi Cavallo wrote:
>=20
> > However, there's one point about opterons. AMD just announced dual-core=
=20
> cpus,
> > which should perform far better than the single-core shipped now.
> > I contacted resellers here in italy, and they say that dual-core cpus=
=20
> will be
> > shipped after the summer. If you buy opetrons now they can sell you=20
> single-core.
> > Is this true ? Any out of there has been able to buy AMD with dual-core=
=20
> cpus as
> > the 275 ?
>=20
> I don't know about AMD's mass shipping schedule, but I do know that there
> will always be better and faster chips "after the summer". Or winter or
> whatever time period of choice :-) I don't think it in general is worth
> waiting for the next family of CPU's. Instead, get what is available when
> you need it (if possible, of course). I don't know how much better the
> price/performance ratio of dual cores would be, at least in the beginning=
,
> when counting in all the costs of motherboards etc.
>=20
> Also, after the dual core chips ship, there will be a lag before proper
> drivers/kernel patches for Linux appear. It took a year after release
> before a general AMD64 system could be considered usable for production
> under Linux. OK, the jump to dual core might not be that big, but I would
> be quite surprised if it immediately worked optimally.
>=20
> Have a nice day,
> Mikael J.
> http://www.helsinki.fi/~mpjohans/
>=20
>=20
> -=3D This is automatically added to each message by the mailing script =
=3D-
> To send e-mail to subscribers of CCL put the string CCL: on your Subject:=
=20
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>=20
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Hi Mikael,<br>
<br>
The dual core Opterons are pin compatible with current Opterons and
only a BIOS update should be necessary.&nbsp; Given that most OSes in
use support multiple processors, no new drivers, kernel patches, etc.,
are required.&nbsp; That is, flash your BIOS, install a dual core CPU,
boot your OS (with kernel that supports SMP), and you're done.&nbsp;
Because the single and dual core processors are pin compatible, Luigi
could order/build his cluster today and swap CPUs for dual core
Opterons in 6-12 mos.<br>
<br>
Rich<br><br><div><span class=3D"gmail_quote">On 5/17/05, <b class=3D"gmail_=
sendername">Mikael Johansson</b> &lt;<a href=3D"mailto:mpjohans)at(pcu.helsink=
i.fi">mpjohans)at(pcu.helsinki.fi</a>&gt; wrote:</span><blockquote class=3D"gm=
ail_quote" style=3D"border-left: 1px solid rgb(204, 204, 204); margin: 0pt =
0pt 0pt 0.8ex; padding-left: 1ex;">
<br>Hello Luigi and All!<br><br>On Tue, 17 May 2005, Luigi Cavallo wrote:<b=
r><br>&gt; However, there's one point about opterons. AMD just announced du=
al-core cpus,<br>&gt; which should perform far better than the single-core =
shipped now.
<br>&gt; I contacted resellers here in italy, and they say that dual-core c=
pus will be<br>&gt; shipped after the summer. If you buy opetrons now they =
can sell you single-core.<br>&gt; Is this true ? Any out of there has been =
able to buy AMD with dual-core cpus as
<br>&gt; the 275 ?<br><br>I don't know about AMD's mass shipping schedule, =
but I do know that there<br>will always be better and faster chips &quot;af=
ter the summer&quot;. Or winter or<br>whatever time period of choice :-) I =
don't think it in general is worth
<br>waiting for the next family of CPU's. Instead, get what is available wh=
en<br>you need it (if possible, of course). I don't know how much better th=
e<br>price/performance ratio of dual cores would be, at least in the beginn=
ing,
<br>when counting in all the costs of motherboards etc.<br><br>Also, after =
the dual core chips ship, there will be a lag before proper<br>drivers/kern=
el patches for Linux appear. It took a year after release<br>before a gener=
al AMD64 system could be considered usable for production
<br>under Linux. OK, the jump to dual core might not be that big, but I wou=
ld<br>be quite surprised if it immediately worked optimally.<br><br>Have a =
nice day,<br>&nbsp;&nbsp;&nbsp;&nbsp; Mikael J.<br>&nbsp;&nbsp;&nbsp;&nbsp;=
 <a href=3D"http://www.helsinki.fi/~mpjohans/">
http://www.helsinki.fi/~mpjohans/</a><br><br><br>-=3D This is automatically=
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From chemistry-request@ccl.net Tue May 17 12:41:37 2005
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Cc: CHEMISTRY)at(ccl.net
Subject: Re: CCL:DFT functionals with varying amounts of HF exchange
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Hello Heidi,

It appears to me that the "equal signs" are not supposed to be in the IOp
keyword use.  A quick experiment here showed me that 

#BLYP/6-31G(d) IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000)
Opt

or

#BLYP/6-31G(d) IOp(3/76=1000002000,3/77=0720008000,3/78=0810010000) Opt

should work for you.

Regards,

Peter Warburton
Scientific Modeling and Simulation Laboratory
Memorial University of Newfoundland




Quoting Heidi Rohwer <heidi.rohwer)at(aci.uni-heidelberg.de>:

> Hello All
> 
> I am trying to do some DFT calculations with the BLYP functional, 
> varying the amount of HF exchange using the Gaussian IOps.
> According to the Gaussian 03 Users Reference, the the IOps 3/76, 3/77 
> and 3/78 are used for this. To quote the relevant section fron the Users 
> References:
> 
> > *User-Defined Models.* /Gaussian 03 /can use any model of the general 
> > form:
> >
> > P_2 E_X ^HF + P_1 (P_4 E_X ^Slater + P_3 N E_x ^non-local ) + P_6 E_C 
> > ^local + P_5 N E_C ^non-local
> >
> > The only available local exchange method is Slater (*S*), which should 
> > be used when only local exchange is desired. Any combinable non-local 
> > exchange functional and combinable correlation functional may be used 
> > (as listed previously).
> >
> > You specify the values of the six parameters with various non-standard 
> > options to the program:
> >
> >    *
> >
> >       *IOp(3/76*=/mmmm//m//nnnn//n/) sets P_1 to/ mmmmm//10000 and P_2
> >       to /nnnnn//10000. P_1 is usually set to either 0.0 or 1.0,
> >       depending on whether an exchange functional is desired or not,
> >       and any scaling is accomplished using P_3 and P_4 .
> >
> >    *
> >
> >       *IOp(3/77*=/mmmm//m//nnnn//n/) sets P_3 to /mmmmm//10000 and P_4
> >       to /nnnnn//10000.
> >
> >     * *IOp(3/78*=/mmmm//m//nnnnn/) sets P_5 to /mmmmm//10000 and P_6
> >       to /nnnnn//10000.
> >
> > For example,* IOp(3/76=1000005000*) sets P_1 to 1.0 and P_2 to 0.5. 
> > Note that all values must be expressed using five digits, adding any 
> > necessary leading zeros.
> >
> > Here is a route section specifying the functional corresponding to the 
> > *B3LYP* keyword:
> >
> ># BLYP IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000
> >
> 
> However, the Users Reference does not say where the basis set or the 
> rest of the keywords are specified, or whether the order and spcing are 
> important (as they often are in Gaussian).
> 
> I tried to vary the amount of HF exchange, but my calculations kept 
> crashing, so I tried the example given in the Users Manual for the B3LYP 
> functional, using the following input:
> 
> > #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) 
> > IOp=(3/78=0810010000) Opt
> 
> But the calculation crashes with the error message:
> 
> > Will use up to 2 processors via shared memory.
> > Default route: MaxDisk=230000000 SCF=Tight MP2=FullDirect
> > ----------------------------------------------------------------------
> > #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) IOp=(3/78=08
> > 10010000) Opt
> > ----------------------------------------------------------------------
> > QPERR --- AN AMBIGUOUS KEYWORD WAS DETECTED.
> > OP(3/76=1000002000) IOP=(3/77=0720008000
> > '
> > Last state="GCL"
> > TCursr= 88 LCursr= 36
> > Error termination via Lnk1e in /work/soft/g03/p6/g03/l1.exe at Tue May 
> > 17 10:46:43 2005.
> > Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds.
> > File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1
> 
> I tried an alternative input, specifying the basis set after the IOps:
> 
> > #BLYP IOp(3/76=1000002000) IOp=(3/77=0720008000) 
> > IOp=(3/78=0810010000)/6-31G(d) Opt
> 
> But I get the same error message as before.
> 
> Any help solving this problem would be much appreciated!
> 
> Regards
> Heidi Rohwer
> 
> 
> 
> 
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From chemistry-request@ccl.net Tue May 17 13:13:28 2005
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From: "Gabor I. Csonka" <csonka!at!web.inc.bme.hu>
To: "'Heidi Rohwer'" <heidi.rohwer!at!aci.uni-heidelberg.de>, <CHEMISTRY!at!ccl.net>
Subject: CCL RE: DFT functionals with varying amounts of HF exchange
Date: Tue, 17 May 2005 18:07:11 +0200
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Hello Heidi,

Try this:
IOp(3/76=0800002000)

This will add 20% exact exchange.

IOp(3/76=0750002500)

This will add 25% exact exchange.
Etc.

Best regards, Gabor I. Csonka

> -----Original Message-----
> 
> I am trying to do some DFT calculations with the BLYP functional,
> varying the amount of HF exchange using the Gaussian IOps.
> According to the Gaussian 03 Users Reference, the the IOps 3/76, 3/77
> and 3/78 are used for this. To quote the relevant section fron the Users
> References:
> 



From chemistry-request@ccl.net Tue May 17 13:06:04 2005
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Date: Tue, 17 May 2005 11:03:20 CDT
From: Yan Zhao <yzhao^at^chem.umn.edu>
Subject: Re: CCL:DFT functionals with varying amounts of HF exchange
To: Heidi Rohwer <heidi.rohwer^at^aci.uni-heidelberg.de>, CHEMISTRY^at^ccl.net
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Your inputs is wrong. You should avoid using "IOp=", which is not a
standard way to specify IOp. You did it right for 3/76, but wrong for 3/77
and 3/78.

The following input can solve your problem. 

********************************************************** 
#BLYP/6-31G(d) IOp(3/76=1000002000) IOp(3/77=0720008000) 
 IOp(3/78=0810010000) Opt
**********************************************************


Yan



On 17 May 2005, Heidi Rohwer wrote:
> Hello All
> 
> I am trying to do some DFT calculations with the BLYP functional, 
> varying the amount of HF exchange using the Gaussian IOps.
> According to the Gaussian 03 Users Reference, the the IOps 3/76, 3/77 
> and 3/78 are used for this. To quote the relevant section fron the Users 
> References:
> 
> > *User-Defined Models.* /Gaussian 03 /can use any model of the general 
> > form:
> >
> > P_2 E_X ^HF + P_1 (P_4 E_X ^Slater + P_3 N E_x ^non-local ) + P_6 E_C 
> > ^local + P_5 N E_C ^non-local
> >
> > The only available local exchange method is Slater (*S*), which should 
> > be used when only local exchange is desired. Any combinable non-local 
> > exchange functional and combinable correlation functional may be used 
> > (as listed previously).
> >
> > You specify the values of the six parameters with various non-standard 
> > options to the program:
> >
> >    *
> >
> >       *IOp(3/76*=/mmmm//m//nnnn//n/) sets P_1 to/ mmmmm//10000 and P_2
> >       to /nnnnn//10000. P_1 is usually set to either 0.0 or 1.0,
> >       depending on whether an exchange functional is desired or not,
> >       and any scaling is accomplished using P_3 and P_4 .
> >
> >    *
> >
> >       *IOp(3/77*=/mmmm//m//nnnn//n/) sets P_3 to /mmmmm//10000 and P_4
> >       to /nnnnn//10000.
> >
> >     * *IOp(3/78*=/mmmm//m//nnnnn/) sets P_5 to /mmmmm//10000 and P_6
> >       to /nnnnn//10000.
> >
> > For example,* IOp(3/76=1000005000*) sets P_1 to 1.0 and P_2 to 0.5. 
> > Note that all values must be expressed using five digits, adding any 
> > necessary leading zeros.
> >
> > Here is a route section specifying the functional corresponding to the 
> > *B3LYP* keyword:
> >
> ># BLYP IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000
> >
> 
> However, the Users Reference does not say where the basis set or the 
> rest of the keywords are specified, or whether the order and spcing are 
> important (as they often are in Gaussian).
> 
> I tried to vary the amount of HF exchange, but my calculations kept 
> crashing, so I tried the example given in the Users Manual for the B3LYP 
> functional, using the following input:
> 
> > #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) 
> > IOp=(3/78=0810010000) Opt
> 
> But the calculation crashes with the error message:
> 
> > Will use up to 2 processors via shared memory.
> > Default route: MaxDisk=230000000 SCF=Tight MP2=FullDirect
> > ----------------------------------------------------------------------
> > #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) IOp=(3/78=08
> > 10010000) Opt
> > ----------------------------------------------------------------------
> > QPERR --- AN AMBIGUOUS KEYWORD WAS DETECTED.
> > OP(3/76=1000002000) IOP=(3/77=0720008000
> > '
> > Last state="GCL"
> > TCursr= 88 LCursr= 36
> > Error termination via Lnk1e in /work/soft/g03/p6/g03/l1.exe at Tue May 
> > 17 10:46:43 2005.
> > Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds.
> > File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1
> 
> I tried an alternative input, specifying the basis set after the IOps:
> 
> > #BLYP IOp(3/76=1000002000) IOp=(3/77=0720008000) 
> > IOp=(3/78=0810010000)/6-31G(d) Opt
> 
> But I get the same error message as before.
> 
> Any help solving this problem would be much appreciated!
> 
> Regards
> Heidi Rohwer
> 
> 
> 
> 
> -= This is automatically added to each message by the mailing script =-
> To send e-mail to subscribers of CCL put the string CCL: on your Subject:
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CHEMISTRY-REQUEST^at^ccl.net 
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> 
> 
> 
> 
> 
***************************************
Yan Zhao     yzhao^at^chem.umn.edu
Smith Hall 232      (612)-625-5311
Department of Chemistry
University of Minnesota
207 Pleasant St SE
Minneapolis, MN 55455
***************************************



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<br><font size=3D2 face=3D"sans-serif">Tudor Oprea has been elected as the
new Chair of the International QSAR and Modelling Society for 2006-2010.
&nbsp;The elections for the Board of Directors has also been completed.
&nbsp;</font>
<br>
<br><font size=3D2 face=3D"sans-serif">Tudor will be forming his team of of=
ficers
within the next few weeks and will make an announcement then. &nbsp;We
will then finalize the list for the Board of Directors.</font>
<br>
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join me congratulating Tudor for reaching another milestone in his career.<=
/font>
<br>
<br>
<br><font size=3D2 face=3D"sans-serif">Osman F. G=FCner, Ph.D.<br>
Executive Director<br>
Cheminformatics and Rational Drug Design<br>
Accelrys Inc., &nbsp;858-799-5341<br>
osman^at^accelrys.com, http://www.accelrys.com</font>
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