From owner-chemistry@ccl.net Thu Jun 20 08:18:00 2013 From: "Rebecca Sure rebecca.sure##thch.uni-bonn.de" To: CCL Subject: CCL:G: Pre-optimization Message-Id: <-48842-130620043145-1036-X9E+4n1aGnqqYchRJHqI7A a server.ccl.net> X-Original-From: Rebecca Sure Content-Type: multipart/alternative; boundary="------------080602020309080909090205" Date: Thu, 20 Jun 2013 10:31:52 +0200 MIME-Version: 1.0 Sent to CCL by: Rebecca Sure [rebecca.sure\a/thch.uni-bonn.de] This is a multi-part message in MIME format. --------------080602020309080909090205 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear Joseph, you can try out our recently developed HF-3c method. It is based on a HF/minimal(small) basis set calculation and therefore fast. Three atom pair-wise correction terms are applied to correct the HF energy with respect to London dispersion interactions (D3 scheme), basis set superposition error (gCP scheme), and short-ranged basis set incompleteness effects. More details can be found in the publication: J. Comput. Chem. 34, 1672--1685 (2013) The HF-3c method yields good geometries for standard organic molecules, supramolecules and proteins. HF-3c is implemented in the free ORCA software suite. You can simply invoke it by the keyword ! HF-3c. As you cannot use our method with G09 you would have to switch to a different program but it is probably worth trying. Cheers, Rebecca -- Rebecca Sure, M.Sc. (rebecca.sure=-=thch.uni-bonn.de) Mulliken Center for Theoretical Chemistry Institut für Physikalische und Theoretische Chemie Universität Bonn, Beringstr. 4, D-53115 Bonn On 06/20/2013 02:54 AM, Joseph Takayama sjtakayama*|*gmail.com wrote: > Sent to CCL by: "Joseph Takayama" [sjtakayama-*-gmail.com] > Hi Everyone, > > I'm trying to optimize some transition state structure with B3LYP/6-31G*. > I'd like to do pre-optimization in order to shorten the calculation time and > see if my initial structure works. > I might need to do some try & error, so I'd like to shorten the calculation > time as much as possible for pre-optimization. > > Among the following options, which do you think is acceptable? > > 1. Change method to HF, AM1 or PM3. > 2. Change basis function to 3-21G* or to STO-3G. > 3. Add SCF=(conver=4) > 4. Add opt=loose. > 5. Is there any other way to reduce calculation time?? > > I'm using Gaussian 09 and my main targets are organic molecule just contains > H,C,N,O atoms and inorganic complex contains one transition metal.> > --------------080602020309080909090205 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit

Dear Joseph,

you can try out our recently developed HF-3c method. It is based on a HF/minimal(small) basis set calculation and therefore fast. Three atom pair-wise correction terms are applied to correct the HF energy with respect to London dispersion interactions (D3 scheme), basis set superposition error (gCP scheme), and short-ranged basis set incompleteness effects. More details can be found in the publication:

J. Comput. Chem. 34, 1672–1685 (2013)

The HF-3c method yields good geometries for standard organic molecules, supramolecules and proteins.

HF-3c is implemented in the free ORCA software suite. You can simply invoke it by the keyword ! HF-3c.
As you cannot use our method with G09 you would have to switch to a different program but it is probably worth trying.

Cheers,
Rebecca

--

Rebecca Sure, M.Sc. (rebecca.sure=-=thch.uni-bonn.de)
Mulliken Center for Theoretical Chemistry
Institut für Physikalische und Theoretische Chemie
Universität Bonn, Beringstr. 4, D-53115 Bonn

On 06/20/2013 02:54 AM, Joseph Takayama sjtakayama*|*gmail.com wrote:

Sent to CCL by: "Joseph  Takayama" [sjtakayama-*-gmail.com]
Hi Everyone,

I'm trying to optimize some transition state structure with B3LYP/6-31G*.
I'd like to do pre-optimization in order to shorten the calculation time and 
see if my initial structure works.
I might need to do some try & error, so I'd like to shorten the calculation 
time as much as possible for pre-optimization.

Among the following options, which do you think is acceptable?

1. Change method to HF, AM1 or PM3.
2. Change basis function to 3-21G* or to STO-3G.
3. Add SCF=(conver=4)
4. Add opt=loose.
5. Is there any other way to reduce calculation time??

I'm using Gaussian 09 and my main targets are organic molecule just contains 
H,C,N,O atoms and inorganic complex contains one transition metal.E-mail to subscribers: CHEMISTRY=-=ccl.net or use:
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--------------080602020309080909090205-- From owner-chemistry@ccl.net Thu Jun 20 20:58:00 2013 From: "sjtakayama++gmail.com sjtakayama++gmail.com" To: CCL Subject: CCL: Pre-optimization Message-Id: <-48843-130620132942-5746-+gEolFXpKDC4Q7iroNOiTg**server.ccl.net> X-Original-From: "sjtakayama:-:gmail.com" Content-Type: multipart/alternative; boundary="------------010604040003090000060006" Date: Thu, 20 Jun 2013 10:29:32 -0700 MIME-Version: 1.0 Sent to CCL by: "sjtakayama#%#gmail.com" [sjtakayama#%#gmail.com] This is a multi-part message in MIME format. --------------010604040003090000060006 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Thank you for the info! I'll definitely try your method. Joseph > Dear Joseph, > > you can try out our recently developed HF-3c method. It is based on a > HF/minimal(small) basis set calculation and therefore fast. Three atom > pair-wise correction terms are applied to correct the HF energy with > respect to London dispersion interactions (D3 scheme), basis set > superposition error (gCP scheme), and short-ranged basis set > incompleteness effects. More details can be found in the publication: > > J. Comput. Chem. 34, 1672--1685 (2013) > > The HF-3c method yields good geometries for standard organic > molecules, supramolecules and proteins. > > HF-3c is implemented in the free ORCA software suite. You can simply > invoke it by the keyword ! HF-3c. > As you cannot use our method with G09 you would have to switch to a > different program but it is probably worth trying. > > Cheers, > Rebecca --------------010604040003090000060006 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit

Thank you for the info!
I'll definitely try your method.

Joseph

Dear Joseph,

you can try out our recently developed HF-3c method. It is based on a HF/minimal(small) basis set calculation and therefore fast. Three atom pair-wise correction terms are applied to correct the HF energy with respect to London dispersion interactions (D3 scheme), basis set superposition error (gCP scheme), and short-ranged basis set incompleteness effects. More details can be found in the publication:

J. Comput. Chem. 34, 1672–1685 (2013)

The HF-3c method yields good geometries for standard organic molecules, supramolecules and proteins.

HF-3c is implemented in the free ORCA software suite. You can simply invoke it by the keyword ! HF-3c.
As you cannot use our method with G09 you would have to switch to a different program but it is probably worth trying.

Cheers,
Rebecca

--------------010604040003090000060006--