From owner-chemistry@ccl.net Wed Jan 18 05:41:00 2012 From: "Vera Cathrine vera.cathrine a yahoo.com" To: CCL Subject: CCL: G09: CASSCF warning Message-Id: <-46157-120118053926-26905-FW+Ji33PbD/AVhBPuWJjvg]-[server.ccl.net> X-Original-From: "Vera Cathrine" Date: Wed, 18 Jan 2012 05:39:25 -0500 Sent to CCL by: "Vera Cathrine" [vera.cathrine^_^yahoo.com] Dear All, I am running a CASSCF calculations. G09 issues a warning regarding the large rotation of orbitals as shown in the following. I already know that this warning signify that the orbitals are not good starting orbitals which indicates that there could be problems. However if this occurs only at the first steps of the wave-function optimization and the energy converges smoothly it seems that this warning is not fatal. However, I dont know how these warnings can help me to find the correct orbitals or how to fix the warning at all? Any general guide is greatly appreciated. Best regards, Vera WARNING! : large rotation I J = 48 38 Step scaled by 9.8286815811546094E-002 ITN= 1 MaxIt= 64 E= -637.5621751557 DE=-6.38D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 49 48 Step scaled by 0.1039006628670738 ITN= 2 MaxIt= 64 E= -637.5029804099 DE= 5.92D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 49 35 Step scaled by 0.1427849527680300 ITN= 3 MaxIt= 64 E= -637.4932393622 DE= 9.74D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -637.4865343884 DE= 6.70D-03 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 49 48 Step scaled by 0.7380582824594381 ITN= 5 MaxIt= 64 E= -637.4176733760 DE= 6.89D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 48 35 Step scaled by 0.2877574555342823 ITN= 6 MaxIt= 64 E= -637.3770255363 DE= 4.06D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -637.3086594950 DE= 6.84D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 53 50 Step scaled by 0.4846317462914080 ITN= 8 MaxIt= 64 E= -637.3137340085 DE=-5.07D-03 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 53 50 Step scaled by 0.5107805781250911 ITN= 9 MaxIt= 64 E= -637.2887888967 DE= 2.49D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 48 23 Step scaled by 0.3154420167117161 ITN= 10 MaxIt= 64 E= -637.2275618744 DE= 6.12D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 48 23 Step scaled by 0.8747886194178708 ITN= 11 MaxIt= 64 E= -637.2166647016 DE= 1.09D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 54 50 Step scaled by 0.8117438649098225 ITN= 12 MaxIt= 64 E= -637.2032627261 DE= 1.34D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 54 50 Step scaled by 4.5686553052688081E-002 ITN= 13 MaxIt= 64 E= -637.1542499631 DE= 4.90D-02 Acc= 1.00D-08 Lan= 0 From owner-chemistry@ccl.net Wed Jan 18 06:34:00 2012 From: "Georg Lefkidis lefkidis!=!physik.uni-kl.de" To: CCL Subject: CCL:G: AW: G09: CASSCF warning Message-Id: <-46158-120118062951-2559-JSfeA78kOgd9k7u4iZ8KCA],[server.ccl.net> X-Original-From: "Georg Lefkidis" Content-Language: de Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 18 Jan 2012 12:29:41 +0100 MIME-Version: 1.0 Sent to CCL by: "Georg Lefkidis" [lefkidis||physik.uni-kl.de] Dear Vera, although I do not have all the information from your com file, I suspect degeneracy (or quasi) here. This means that Gaussian is trying to lower the energy and in every iteration there is a level crossing leading to convergence-oscillations (in other words every iteration tries to lower the energy of a different molecular orbital confusing Gaussian). The way to avoid that is to identify the levels that cause the problem and have CASSCF minimize the energy for both (or all) of them *at the same time*. Use the StateAverage option do to so. I hope this helps (it has for me in the past!) Best regards George -----Ursprüngliche Nachricht----- Von: owner-chemistry+lefkidis==physik.uni-kl.de.],[.ccl.net [mailto:owner-chemistry+lefkidis==physik.uni-kl.de.],[.ccl.net] Im Auftrag von Vera Cathrine vera.cathrine a yahoo.com Gesendet: Mittwoch, 18. Januar 2012 11:39 An: Lefkidis, Georg Betreff: CCL: G09: CASSCF warning Sent to CCL by: "Vera Cathrine" [vera.cathrine^_^yahoo.com] Dear All, I am running a CASSCF calculations. G09 issues a warning regarding the large rotation of orbitals as shown in the following. I already know that this warning signify that the orbitals are not good starting orbitals which indicates that there could be problems. However if this occurs only at the first steps of the wave-function optimization and the energy converges smoothly it seems that this warning is not fatal. However, I dont know how these warnings can help me to find the correct orbitals or how to fix the warning at all? Any general guide is greatly appreciated. Best regards, Vera WARNING! : large rotation I J = 48 38 Step scaled by 9.8286815811546094E-002 ITN= 1 MaxIt= 64 E= -637.5621751557 DE=-6.38D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 49 48 Step scaled by 0.1039006628670738 ITN= 2 MaxIt= 64 E= -637.5029804099 DE= 5.92D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 49 35 Step scaled by 0.1427849527680300 ITN= 3 MaxIt= 64 E= -637.4932393622 DE= 9.74D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -637.4865343884 DE= 6.70D-03 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 49 48 Step scaled by 0.7380582824594381 ITN= 5 MaxIt= 64 E= -637.4176733760 DE= 6.89D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 48 35 Step scaled by 0.2877574555342823 ITN= 6 MaxIt= 64 E= -637.3770255363 DE= 4.06D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -637.3086594950 DE= 6.84D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 53 50 Step scaled by 0.4846317462914080 ITN= 8 MaxIt= 64 E= -637.3137340085 DE=-5.07D-03 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 53 50 Step scaled by 0.5107805781250911 ITN= 9 MaxIt= 64 E= -637.2887888967 DE= 2.49D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 48 23 Step scaled by 0.3154420167117161 ITN= 10 MaxIt= 64 E= -637.2275618744 DE= 6.12D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 48 23 Step scaled by 0.8747886194178708 ITN= 11 MaxIt= 64 E= -637.2166647016 DE= 1.09D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 54 50 Step scaled by 0.8117438649098225 ITN= 12 MaxIt= 64 E= -637.2032627261 DE= 1.34D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 54 50 Step scaled by 4.5686553052688081E-002 ITN= 13 MaxIt= 64 E= -637.1542499631 DE= 4.90D-02 Acc= 1.00D-08 Lan= 0http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Jan 18 08:16:00 2012 From: "Yavuz Dede dede[#]gazi.edu.tr" To: CCL Subject: CCL:G: AW: G09: CASSCF warning Message-Id: <-46159-120118080409-2874-kRyqbnSY3xwllk9zW4ndpQ]~[server.ccl.net> X-Original-From: Yavuz Dede Content-Type: multipart/alternative; boundary="------------020504060809080409020603" Date: Wed, 18 Jan 2012 15:03:54 +0200 MIME-Version: 1.0 Sent to CCL by: Yavuz Dede [dede[A]gazi.edu.tr] This is a multi-part message in MIME format. --------------020504060809080409020603 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Vera, One reason that the code does this is, your starting orbitals may not be good enough. These rotations are dangerous as they may imply that your active space (AS) is changing. Do you spend enough time on which orbitals to start with? Do these rotations change your AS or not? If the rotations take place within the AS then there are no problems. If rotations flip orbitals in and out of the AS, then your AS is changing and your CASSCF calculation will (for most of the times) not give anything useful. To correct this you have to have a "good" idea of starting orbitals; i.e. you have to be able to judge if the converged orbitals are the ones you wanted to carry on with. Best, Yavuz On 18.01.2012 13:29, Georg Lefkidis lefkidis!=!physik.uni-kl.de wrote: > Sent to CCL by: "Georg Lefkidis" [lefkidis||physik.uni-kl.de] > Dear Vera, > > although I do not have all the information from your com file, I suspect > degeneracy (or quasi) here. This means that Gaussian is trying to lower the > energy and in every iteration there is a level crossing leading to > convergence-oscillations (in other words every iteration tries to lower the > energy of a different molecular orbital confusing Gaussian). The way to > avoid that is to identify the levels that cause the problem and have CASSCF > minimize the energy for both (or all) of them *at the same time*. Use the > StateAverage option do to so. > > I hope this helps (it has for me in the past!) > Best regards > George > > -----Ursprüngliche Nachricht----- > Von: owner-chemistry+lefkidis==physik.uni-kl.de**ccl.net > [mailto:owner-chemistry+lefkidis==physik.uni-kl.de**ccl.net] Im Auftrag von > Vera Cathrine vera.cathrine a yahoo.com > Gesendet: Mittwoch, 18. Januar 2012 11:39 > An: Lefkidis, Georg > Betreff: CCL: G09: CASSCF warning > > > Sent to CCL by: "Vera Cathrine" [vera.cathrine^_^yahoo.com] Dear All, > > I am running a CASSCF calculations. G09 issues a warning regarding the large > rotation of orbitals as shown in the following. I already know that this > warning signify that the orbitals are not good starting orbitals which > indicates that there could be problems. However if this occurs only at the > first steps of the wave-function optimization and the energy converges > smoothly it seems that this warning is not fatal. However, I dont know how > these warnings can help me to find the correct orbitals or how to fix the > warning at all? > Any general guide is greatly appreciated. > Best regards, > Vera > > > > > WARNING! : large rotation I J = 48 > > 38 > > Step scaled by 9.8286815811546094E-002 > > ITN= 1 MaxIt= 64 E= -637.5621751557 DE=-6.38D+02 Acc= 1.00D-08 Lan= 0 > > WARNING! : large rotation I J = 49 > > 48 > > Step scaled by 0.1039006628670738 > > ITN= 2 MaxIt= 64 E= -637.5029804099 DE= 5.92D-02 Acc= 1.00D-08 Lan= 0 > > WARNING! : large rotation I J = 49 > > 35 > > Step scaled by 0.1427849527680300 > > ITN= 3 MaxIt= 64 E= -637.4932393622 DE= 9.74D-03 Acc= 1.00D-08 Lan= 0 > > ITN= 4 MaxIt= 64 E= -637.4865343884 DE= 6.70D-03 Acc= 1.00D-08 Lan= 0 > > WARNING! : large rotation I J = 49 > > 48 > > Step scaled by 0.7380582824594381 > > ITN= 5 MaxIt= 64 E= -637.4176733760 DE= 6.89D-02 Acc= 1.00D-08 Lan= 0 > > WARNING! : large rotation I J = 48 > > 35 > > Step scaled by 0.2877574555342823 > > ITN= 6 MaxIt= 64 E= -637.3770255363 DE= 4.06D-02 Acc= 1.00D-08 Lan= 0 > > ITN= 7 MaxIt= 64 E= -637.3086594950 DE= 6.84D-02 Acc= 1.00D-08 Lan= 0 > > WARNING! : large rotation I J = 53 > > 50 > > Step scaled by 0.4846317462914080 > > ITN= 8 MaxIt= 64 E= -637.3137340085 DE=-5.07D-03 Acc= 1.00D-08 Lan= 0 > > WARNING! : large rotation I J = 53 > > 50 > > Step scaled by 0.5107805781250911 > > ITN= 9 MaxIt= 64 E= -637.2887888967 DE= 2.49D-02 Acc= 1.00D-08 Lan= 0 > > WARNING! : large rotation I J = 48 > > 23 > > Step scaled by 0.3154420167117161 > > ITN= 10 MaxIt= 64 E= -637.2275618744 DE= 6.12D-02 Acc= 1.00D-08 Lan= 0 > > WARNING! : large rotation I J = 48 > > 23 > > Step scaled by 0.8747886194178708 > > ITN= 11 MaxIt= 64 E= -637.2166647016 DE= 1.09D-02 Acc= 1.00D-08 Lan= 0 > > WARNING! : large rotation I J = 54 > > 50 > > Step scaled by 0.8117438649098225 > > ITN= 12 MaxIt= 64 E= -637.2032627261 DE= 1.34D-02 Acc= 1.00D-08 Lan= 0 > > WARNING! : large rotation I J = 54 > > 50 > > Step scaled by 4.5686553052688081E-002 > > ITN= 13 MaxIt= 64 E= -637.1542499631 DE= 4.90D-02 Acc= 1.00D-08 Lan= 0http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > -- ||||||||||||||||||||||| Yavuz Dede GÜ-Fen Fakültesi Kimya Bölümü L-128 06500 Ankara Tel: 312-202-1386 Faks: 312-212-2279 |||||||||||||||||||| Yavuz Dede, Ph.D. Theoretical/Computational Chemistry Gazi University Faculty of Science Department of Chemistry 06500 Ankara TURKEY http://w3.gazi.edu.tr/~dede/ydd.htm |||||||||||||||||||||||||||||||||||| --------------020504060809080409020603 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Vera,
One reason that the code does this is, your starting orbitals may not be good enough. These rotations are dangerous as they may imply that your active space (AS) is changing. Do you spend enough time on which orbitals to start with?

Do these rotations change your AS or not? If the rotations take place within the AS then there are no problems.

If rotations flip orbitals in and out of the AS, then your AS is changing and your CASSCF calculation will (for most of the times) not give anything useful.

To correct this you have to have a "good" idea of starting orbitals; i.e. you have to be able to judge if the converged orbitals are the ones you wanted to carry on with.

Best,
Yavuz

On 18.01.2012 13:29, Georg Lefkidis lefkidis!=!physik.uni-kl.de wrote: 
Sent to CCL by: "Georg Lefkidis" [lefkidis||physik.uni-kl.de]
Dear Vera, 

although I do not have all the information from your com file, I suspect
degeneracy (or quasi) here. This means that Gaussian is trying to lower the
energy and in every iteration there is a level crossing leading to
convergence-oscillations (in other words every iteration tries to lower the
energy of a different molecular orbital confusing Gaussian). The way to
avoid that is to identify the levels that cause the problem and have CASSCF
minimize the energy for both (or all) of them *at the same time*. Use the
StateAverage option do to so.

I hope this helps (it has for me in the past!)
Best regards
George

-----Ursprüngliche Nachricht-----
Von: owner-chemistry+lefkidis==physik.uni-kl.de**ccl.net
[mailto:owner-chemistry+lefkidis==physik.uni-kl.de**ccl.net] Im Auftrag von
Vera Cathrine vera.cathrine a yahoo.com
Gesendet: Mittwoch, 18. Januar 2012 11:39
An: Lefkidis, Georg 
Betreff: CCL: G09: CASSCF warning


Sent to CCL by: "Vera  Cathrine" [vera.cathrine^_^yahoo.com] Dear All,

I am running a CASSCF calculations. G09 issues a warning regarding the large
rotation of orbitals as shown in the following. I already know that this
warning signify that the orbitals are not good starting orbitals which
indicates that there could be problems. However if this occurs only at the
first steps of the wave-function optimization and the energy converges
smoothly it seems that this warning is not fatal. However, I dont know how
these warnings can help me to find the correct orbitals or how to fix the
warning at all?
Any general guide is greatly appreciated.
Best regards,
Vera
 



WARNING! : large rotation  I  J  =                       48

                       38

 Step scaled by    9.8286815811546094E-002

 ITN=  1 MaxIt= 64 E=   -637.5621751557 DE=-6.38D+02 Acc= 1.00D-08 Lan=  0

 WARNING! : large rotation  I  J  =                       49

                       48

 Step scaled by    0.1039006628670738     

 ITN=  2 MaxIt= 64 E=   -637.5029804099 DE= 5.92D-02 Acc= 1.00D-08 Lan=  0

 WARNING! : large rotation  I  J  =                       49

                       35

 Step scaled by    0.1427849527680300     

 ITN=  3 MaxIt= 64 E=   -637.4932393622 DE= 9.74D-03 Acc= 1.00D-08 Lan=  0

 ITN=  4 MaxIt= 64 E=   -637.4865343884 DE= 6.70D-03 Acc= 1.00D-08 Lan=  0

 WARNING! : large rotation  I  J  =                       49

                       48

 Step scaled by    0.7380582824594381     

 ITN=  5 MaxIt= 64 E=   -637.4176733760 DE= 6.89D-02 Acc= 1.00D-08 Lan=  0

 WARNING! : large rotation  I  J  =                       48

                       35

 Step scaled by    0.2877574555342823     

 ITN=  6 MaxIt= 64 E=   -637.3770255363 DE= 4.06D-02 Acc= 1.00D-08 Lan=  0

 ITN=  7 MaxIt= 64 E=   -637.3086594950 DE= 6.84D-02 Acc= 1.00D-08 Lan=  0

 WARNING! : large rotation  I  J  =                       53

                       50

 Step scaled by    0.4846317462914080     

 ITN=  8 MaxIt= 64 E=   -637.3137340085 DE=-5.07D-03 Acc= 1.00D-08 Lan=  0

 WARNING! : large rotation  I  J  =                       53

                       50

 Step scaled by    0.5107805781250911     

 ITN=  9 MaxIt= 64 E=   -637.2887888967 DE= 2.49D-02 Acc= 1.00D-08 Lan=  0

 WARNING! : large rotation  I  J  =                       48

                       23

 Step scaled by    0.3154420167117161     

 ITN= 10 MaxIt= 64 E=   -637.2275618744 DE= 6.12D-02 Acc= 1.00D-08 Lan=  0

 WARNING! : large rotation  I  J  =                       48

                       23

 Step scaled by    0.8747886194178708     

 ITN= 11 MaxIt= 64 E=   -637.2166647016 DE= 1.09D-02 Acc= 1.00D-08 Lan=  0

 WARNING! : large rotation  I  J  =                       54

                       50

 Step scaled by    0.8117438649098225     

 ITN= 12 MaxIt= 64 E=   -637.2032627261 DE= 1.34D-02 Acc= 1.00D-08 Lan=  0

 WARNING! : large rotation  I  J  =                       54

                       50

 Step scaled by    4.5686553052688081E-002

 ITN= 13 MaxIt= 64 E=   -637.1542499631 DE= 4.90D-02 Acc= 1.00D-08 Lan=  0http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtE-mail to subscribers: CHEMISTRY%ccl.net or use:
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-- 
|||||||||||||||||||||||
Yavuz Dede
GÜ-Fen Fakültesi
Kimya Bölümü
L-128 06500 Ankara
Tel:  312-202-1386
Faks: 312-212-2279
||||||||||||||||||||
Yavuz Dede, Ph.D.
Theoretical/Computational Chemistry
Gazi University
Faculty of Science
Department of Chemistry
06500 Ankara TURKEY
http://w3.gazi.edu.tr/~dede/ydd.htm
|||||||||||||||||||||||||||||||||||| --------------020504060809080409020603-- From owner-chemistry@ccl.net Wed Jan 18 09:39:00 2012 From: "Jan Labanowski janl^^speakeasy.net" To: CCL Subject: CCL: CCL and SOPA and PIPA acts in the US Message-Id: <-46160-120118093526-6081-WwT77FUxWHB/MUd4IDudjg~~server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Wed, 18 Jan 2012 09:35:15 EST MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl^speakeasy.net] Dear CCL Members, FYI. I sent the following to my Representative and Senators in Ohio. The example of my letter to Steve Stivers follows: The Honorable Steve Stivers United States House of Representatives Washington, DC 20515 Dear Steve Stivers, I run an Internet discussion forum for Chemists (Computational Chemistry List) since 1991. When WWW became more than a research project (1995) CCL is also on the Web (http://www.ccl.net). It is judged by many as a premiere research and educational resource and people even wrote research articles on the phenomenon itself. There must be some merit in the venture that lasts for 30 years. But it is a labor of love. It runs from computers in my basement and part of the cost is covered with ads and donation. However, it is mostly supported by my time in the evening, as I still have a regular day job. If the SOPA and PIPA are enacted, I may be forced to close it or maybe move it to some location outside the US if I can afford it (Ukraine? Cayman Islands?). While I try not to store anything on my website that would violate copyrighted or proprietary material, I do not have a Legal and Research Department at my disposal. I also do not carry the "Internet Insurance". I view SOPA and PIPA acts as another attempt to destroy the small business in this country and protect the giants. The burden of coping with the new regulations will sent scores of people to the streets and lines in the Social Security offices. Is this what you people want there in Washington? Jan Labanowski, PhD CCL Manager 2715 Westmont Blvd Columbus, OH 43221 WWW: http://www.ccl.net Email: jkl---ccl.net From owner-chemistry@ccl.net Wed Jan 18 11:09:00 2012 From: "Roger Robinson scu98rkr%a%gmail.com" To: CCL Subject: CCL: G09: CCSD method and large basis Sets Message-Id: <-46161-120118110517-19797-0jtokRp/jbtQJvYadJjo0Q_-_server.ccl.net> X-Original-From: Roger Robinson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 18 Jan 2012 16:05:18 +0000 MIME-Version: 1.0 Sent to CCL by: Roger Robinson [scu98rkr^-^gmail.com] Dear All, I want to accurately calculate barrier heights for several sets of reactions. I am looking at molecules up to say 9-10 large atoms + Hydrogens. Currently I am using G09 for my calculations For most of my work I am looking at using the M06-2X functional for calculating geometries, frequencies and zero point energies and for other bits and bobs. I have just about managed to install GAMESS and I am considering maybe the M08-SO functional for future work. But a I also need to calculate the barrier heights with as much precision as possible. I have looked at a few papers such as Kinetics of hydrogen-transfer isomerizations of butoxyl radicals by Zhen and Truhlar They suggest CCSD(T)/CBS+CV+Rel.//M06-2X/MG3S as a very accurate method. Im looking at slightly bigger molecules them and I probably dont have the same resources available as them. I have managed to calculate barrier heights at the CCSD(T)/aug-cc-pVDZ//M06-2X/MG3S level so far. I am currently trying to do so at the CCSD(T)/aug-cc-pVTZ//M06-2X/MG3S level. So far the RWF files have got to ~330GB ! Im not too sure I have the resources to do this. The Timings Comparisons on http://cccbdb.nist.gov/ Seem to suggest VTZ will be 42 slower for a molecule with 3 large atoms, which does nt sound right to me. This might be becuase the examples on http://cccbdb.nist.gov/ run quite quickly so there is alot of I/O activity ? 42 times longer would be well beyond my capabilities. Does anyone have any though on CCSD(T)/maug-cc-pVTZ or CCSD(T)/cc-VTZ. Would CCSD(T)/aug-cc-pVDZ//M06-2X/MG3S be about as accurate as Im going to get for a molecule with 9 carbons ? I can use 12 core machine shared memory machines but Im hoping the jobs last weeks not months. Any help appreciated, Roger From owner-chemistry@ccl.net Wed Jan 18 14:17:00 2012 From: "Sebastian Kozuch kozuchs-,-yahoo.com" To: CCL Subject: CCL: G09: CCSD method and large basis Sets Message-Id: <-46162-120118120926-12555-AbueUFCfBgGVGrnFCU2s8Q(!)server.ccl.net> X-Original-From: Sebastian Kozuch Content-Type: multipart/alternative; boundary="-1822405001-1267926514-1326906556=:1240" Date: Wed, 18 Jan 2012 09:09:16 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [kozuchs|yahoo.com] ---1822405001-1267926514-1326906556=:1240 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable A good compromise between accuracy and timing is achieved with double hybri= d DFT. Usually much more accurate than hybrid functionals, and for sure muc= h faster than couple cluster. However, if you need chemical accuracy (~1 kc= al/mol) you should first compare them to CCSD(T)/CBS with a small model sys= tem. And always pray that you don't have big non-dynamic correlation, or ev= en couple cluster will be a failure!=0A=0A=A0=0Axxxxxxxxxxxxxxxxxxxxxxxxxxx= xxxxxxxxxx=0A..........Sebastian Kozuch...........=0Axxxxxxxxxxxxxxxxxxxxxx= xxxxxxxxxxxxxxx=0A....Weizmann Institute of Science....=0A...........Rehovo= t, Israel...........=0A.. sebastian.kozuch{=}weizmann.ac.il ..=0Ahttp://yfaat= .ch.huji.ac.il/kozuch.htm=0Axxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx=0A=0A=0A_= _______________________________=0A From: Roger Robinson scu98rkr%a%gmail.co= m =0ATo: "Kozuch, Sebastian " =0ASent: Wednesday, January 18, 2012 6:05 PM=0ASubject: CCL: G09: C= CSD method and large basis Sets=0A =0A=0ASent to CCL by: Roger Robinson [sc= u98rkr^-^gmail.com]=0ADear All,=0A=0AI want to accurately calculate barrier= heights for several sets of reactions.=0A=0AI am looking at molecules up t= o say 9-10 large atoms + Hydrogens. Currently I am using G09 for my calcula= tions=0A=0AFor most of my work I am looking at using the M06-2X functional = for calculating geometries, frequencies and zero point energies and for oth= er bits and bobs.=0A=0AI have just about managed to install GAMESS and I am= considering maybe the M08-SO functional for future work.=0A=0ABut a I also= need to calculate the barrier heights with as much precision as possible.= =0A=0AI have looked at a few papers such as=0A=0AKinetics of hydrogen-trans= fer isomerizations of butoxyl radicals by Zhen and Truhlar=0A=0AThey sugges= t CCSD(T)/CBS+CV+Rel.//M06-2X/MG3S as a very accurate method.=0A=0AIm looki= ng at slightly bigger molecules them and I probably dont have the same reso= urces available as them.=0A=0AI have managed to calculate barrier heights a= t the CCSD(T)/aug-cc-pVDZ//M06-2X/MG3S level so far.=0AI am currently tryin= g to do so at the CCSD(T)/aug-cc-pVTZ//M06-2X/MG3S level.=0A=0ASo far the R= WF files have got to ~330GB ! Im not too sure I have the resources to do th= is.=0A=0AThe Timings Comparisons on http://cccbdb.nist.gov/=0A=0ASeem to su= ggest VTZ will be 42 slower for a molecule with 3 large atoms, which does n= t sound right to me. This might be becuase the examples on http://cccbdb.ni= st.gov/ run quite quickly so there is alot of I/O activity ?=0A=0A42 times = longer would be well beyond my capabilities.=0A=0ADoes anyone have any thou= gh on=A0 CCSD(T)/maug-cc-pVTZ or CCSD(T)/cc-VTZ.=0A=0AWould CCSD(T)/aug-cc-= pVDZ//M06-2X/MG3S be about as accurate as Im going to get for a molecule wi= th 9 carbons ?=0AI can use 12 core machine shared memory machines but Im ho= ping the jobs last weeks not months.=0A=0AAny help appreciated,=0A=0ARoger= =0A=0A=0A=0A-=3D This is automatically added to each message by the mailing= script =3D-=0ATo recover the email address of the author of the message, p= lease change=0Athe strange characters on the top line to the {=} sign. You ca= n also=0A=0A=0AE-mail = to subscribers: CHEMISTRY{=}ccl.net or use:=0A=A0 =A0 http://www.ccl.net/cgi= -bin/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST{=}= ccl.net or use=0A=A0 =A0=0A= =0ASubscribe/Unsubscribe:=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub= .shtml=0A=0A=0A=0AJob= : http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/anno= uncements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/s= earchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error, c= heck:=0A=A0 =A0=0A=0ARTFI: http://www.ccl.= net/chemistry/aboutccl/instructions/ ---1822405001-1267926514-1326906556=:1240 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
A good compromise bet= ween accuracy and timing is achieved with double hybrid DFT. Usually much m= ore accurate than hybrid functionals, and for sure much faster than couple = cluster. However, if you need chemical accuracy (~1 kcal/mol) you should fi= rst compare them to CCSD(T)/CBS with a small model system. And always pray = that you don't have big non-dynamic correlation, or even couple cluster wil= l be a failure!
 
xxxxxxxxxxxxxxxxxxxxxxxxxxxx= xxxxxxxxx
= ..........Sebastian Kozuch...........
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
....Weizmann Institute= of Science....
...........Rehovot, Israel...........
.. sebastian.kozuch{=}weizmann.ac.il ..
htt= p://yfaat.ch.huji.ac.il/kozuch.htm
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
<= div style=3D"font-family: arial, helvetica, sans-serif; font-size: 10pt;"> =
From: Roger Robinson s= cu98rkr%a%gmail.com <owner-chemistry{=}ccl.net>
To: "Kozuch, Sebastian " <kozuchs{=}= yahoo.com>
Sent: W= ednesday, January 18, 2012 6:05 PM
http://cccbdb.nist.gov/ run q= uite quickly so there is alot of I/O activity ?

42 times longer woul= d be well beyond my capabilities.

Does anyone have any though on&nbs= p; CCSD(T)/maug-cc-pVTZ or CCSD(T)/cc-VTZ.

Would CCSD(T)/aug-cc-pVDZ= //M06-2X/MG3S be about as accurate as Im going to get for a molecule with 9= carbons ?
I can use 12 core machine shared memory machines but Im hoping the jobs last weeks not months.

Any help appreciated,
Roger



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---1822405001-1267926514-1326906556=:1240-- From owner-chemistry@ccl.net Wed Jan 18 16:15:00 2012 From: "Rajarshi Guha rajarshi.guha%%gmail.com" To: CCL Subject: CCL: CINFLash (ACS National Meeting, San Diego, Spring 2012) Message-Id: <-46163-120118161148-8795-bHKOgb5KkySlL43BIev/Cw[-]server.ccl.net> X-Original-From: Rajarshi Guha Content-Type: multipart/alternative; boundary=f46d043be136f565be04b6d3e47b Date: Wed, 18 Jan 2012 16:11:42 -0500 MIME-Version: 1.0 Sent to CCL by: Rajarshi Guha [rajarshi.guha*gmail.com] --f46d043be136f565be04b6d3e47b Content-Type: text/plain; charset=ISO-8859-1 With the ACS coming up, we are running CINFlash once again - a session of 8 minute lightning talks on any aspect of chemical information and cheminformatics. It's going to be at 3:30pm, Sunday, March 25th, 2012 at the San Diego Convention Center. As before, we aren't using PACS. We've extended our deadline so we're going to be accepting abstracts till the March 9. If you'd like to participate, send a short (< 100 words) to cinf.flash::gmail.com. Visit *http://acscinf.org/meetings/243/flash243.php* for more details. If you have any questions feel free to mail me at rajarshi.guha::gmail.com -- Rajarshi Guha NIH Chemical Genomics Center --f46d043be136f565be04b6d3e47b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable With the ACS coming up, we are running=A0CINFlash= =A0once again - a session=A0of 8 minute lightning talks = on any aspect of chemical information and=A0cheminformatics.

It's going to be at 3:30pm, Sunday, March 25th, 2012 at the S= an Diego Convention Center.

As before, we aren't us= ing PACS. We've extended our deadline so we're=A0going= to be accepting abstracts till the March 9. If you'd=A0li= ke to participate, send a short (< 100 words) to=A0cinf.flash::gmail.com.=

Visit=A0http://acscinf.org/meetings/243/fla= sh243.php=A0for more details.

If you have any questions feel free to mail me at=A0rajarshi.guha::gmail.com<= /a>

--
Rajarshi Guha
NIH Chemical Ge= nomics Center

--f46d043be136f565be04b6d3e47b--