From owner-chemistry@ccl.net Mon Mar 16 09:02:01 2015 From: "Sergio Manzetti sergio.manzetti|,|outlook.com" To: CCL Subject: CCL:G: Gaussian Job Message-Id: <-51118-150316045625-19385-bC93tMjzFu/L3kiT0DKIDg*server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Mon, 16 Mar 2015 04:56:14 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti^-^outlook.com] OK, thanks Dave! All the best Sergio > From: owner-chemistry%ccl.net > To: sergio.manzetti%gmx.com > Subject: CCL:G: Gaussian Error > Date: Sun, 15 Mar 2015 17:38:49 +0000 > > > Sent to CCL by: "Close, David M." [CLOSED#%#mail.etsu.edu] > Sergio: > It is not that easy. The code may not exist. As Brian has said "There is no code for the analytic gradients". Someone has to write the code and then include this into a developmental version of the Gaussian for testing. This takes time to do as there are problems with changing one subroutine as this could inadvertently effect other parts of the program. > Convincing someone to do this may not be easy. For now you will have to use a method that already has the gradients included. > Regards, Dave Close. > ________________________________________ > > From: owner-chemistry+closed==etsu.edu|ccl.net [owner-chemistry+closed==etsu.edu|ccl.net] on behalf of Sergio Manzetti sergio.manzetti:-:outlook.com [owner-chemistry|ccl.net] > Sent: Sunday, March 15, 2015 4:45 AM > To: Close, David M. > Subject: CCL:G: Gaussian Error > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti*outlook.com] > Is not this regular in G09? Where can this code be found? > > > > > > From: owner-chemistry*_*ccl.net > > To: sergio.manzetti*_*gmx.com > > Subject: CCL: Gaussian error > > Date: Sun, 15 Mar 2015 08:09:42 +1100 > > > > > > Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke#,#gmail.com] > > As it says - "this job cannot use analytic gradients". There is no code > > in the program for analytic gradients for the level of theory you have > > selected. > > > > Brian. > > > > On Sat, Mar 14, 2015 at 09:19:00AM -0400, Sergio Manzetti sergio.manzetti||outlook.com wrote: > > > > > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti(~)outlook.com] > > > Dear all, while trying to do BD(TQ) calculations on a system I get the Message: > > > > > > > > > Warning: this job cannot use analytic gradients > > > and so will do many energy evaluations. > > > > > > Post-SCF densities or gradients only with > > > Real MP2, MP3, MP4SDQ, CI, CCD, and QCI. > > > Error termination via Lnk1e in /home/apps/g09/g09-dsgroup/g09/l1.exe a > > > > > > > > > What is this limitation caused by? > > > > > > Thanks> > > > > -- > > Brian Salter-Duke (Brian Duke) Brian.Salter-Duke!=!monash.edu > > Adjunct Associate Professor > > Monash Institute of Pharmaceutical Sciences > > Monash University Parkville Campus, VIC 3052, Australiahttp://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 Mon Mar 16 11:06:01 2015 From: "Sergio Manzetti sergio.manzetti]~[outlook.com" To: CCL Subject: CCL: The importance of analytic second derivatives Message-Id: <-51119-150316110514-27756-SXPIcso9OQa5ZJhSXAP+uA _ server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Mon, 16 Mar 2015 11:05:13 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti~!~outlook.com] Dear all, for ab initio methods which aim to find the exact orbital configuration of small systems, how importance do analytic second derivatives have? What do these operations give to the final result? Thanks From owner-chemistry@ccl.net Mon Mar 16 13:38:00 2015 From: "Dr Robert Molt Jr r.molt.chemical.physics{=}gmail.com" To: CCL Subject: CCL: The importance of analytic second derivatives Message-Id: <-51120-150316133651-10177-A6L6BVUmH5IptbV287yqZg|,|server.ccl.net> X-Original-From: Dr Robert Molt Jr Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Mon, 16 Mar 2015 13:36:42 -0400 MIME-Version: 1.0 Sent to CCL by: Dr Robert Molt Jr [r.molt.chemical.physics%gmail.com] Not sure what is meant by the question, so let me ask some clarifying questions. Are you asking about the importance of analytic vs. finite difference second derivatives? By "exact orbital configurations," are you referring to the natural orbitals from a correlated wavefunction calculation getting 1 and 2 reduced density matrices? These are independent questions. On 03/16/2015 11:05 AM, Sergio Manzetti sergio.manzetti]~[outlook.com wrote: > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti~!~outlook.com] > Dear all, for ab initio methods which aim to find the exact orbital configuration of small systems, how importance do analytic second derivatives have? What do these operations give to the final result? > > Thanks> > From owner-chemistry@ccl.net Mon Mar 16 15:22:01 2015 From: "Sergio Manzetti sergio.manzetti * outlook.com" To: CCL Subject: CCL: The importance of analytic second derivatives Message-Id: <-51121-150316152017-25613-hiLbiPL/uBfX6snktFTInw{:}server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Mon, 16 Mar 2015 15:20:15 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti,+,outlook.com] Dear Robert. The question is referring to using ab initio calculations for deriving the exact molecular wavefunction for a small molecule, and report its composition in terms of bonding and antibonding orbitals. The use of natural orbital is critical. The density matrices also. The point is that the most accurate Methods I have tried (QCISD(TQ)) and others of quadruple excitation do not derive the analytic second derivatives. So I had to choose an ab initio Method that at least converged, and found one. However, this, as the others, does not solve the analytic second derivatives. So for the Scope of the calculation, which role do these derivaties play for revealing the accurate molecular wavefunction? Thanks! Sent to CCL by: Dr Robert Molt Jr [r.molt.chemical.physics%gmail.com] Not sure what is meant by the question, so let me ask some clarifying questions. Are you asking about the importance of analytic vs. finite difference second derivatives? By "exact orbital configurations," are you referring to the natural orbitals from a correlated wavefunction calculation getting 1 and 2 reduced density matrices? These are independent questions. On 03/16/2015 11:05 AM, Sergio Manzetti sergio.manzetti]~[outlook.com wrote: > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti~!~outlook.com] > Dear all, for ab initio methods which aim to find the exact orbital configuration of small systems, how importance do analytic second derivatives have? What do these operations give to the final result? > > Thankshttp://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 Mon Mar 16 17:04:01 2015 From: "Brian Skinn bskinn(a)alum.mit.edu" To: CCL Subject: CCL: The importance of analytic second derivatives Message-Id: <-51122-150316170232-12896-hH5AkmdZw1b344wN/CpgZQ()server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=001a11360a2ca705fd05116e2ab1 Date: Mon, 16 Mar 2015 17:02:03 -0400 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn%%alum.mit.edu] --001a11360a2ca705fd05116e2ab1 Content-Type: text/plain; charset=UTF-8 Sergio, By 'analytical second derivatives,' do you mean the second derivatives with respect to nuclear positions? With respect to orbital/etc. coefficients? Something else? -Brian On Mon, Mar 16, 2015 at 3:20 PM, Sergio Manzetti sergio.manzetti * outlook.com wrote: > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti,+,outlook.com] > Dear Robert. > > The question is referring to using ab initio calculations for deriving the > exact molecular wavefunction for a small molecule, and report its > composition in terms of bonding and antibonding orbitals. The use of > natural orbital is critical. The density matrices also. > > The point is that the most accurate Methods I have tried (QCISD(TQ)) and > others of quadruple excitation do not derive the analytic second > derivatives. So I had to choose an ab initio Method that at least > converged, and found one. However, this, as the others, does not solve the > analytic second derivatives. So for the Scope of the calculation, which > role do these derivaties play for revealing the accurate molecular > wavefunction? > > Thanks! > > > Sent to CCL by: Dr Robert Molt Jr [r.molt.chemical.physics%gmail.com] > Not sure what is meant by the question, so let me ask some clarifying > questions. > > Are you asking about the importance of analytic vs. finite difference > second derivatives? > > By "exact orbital configurations," are you referring to the natural > orbitals from a correlated wavefunction calculation getting 1 and 2 > reduced density matrices? > > These are independent questions. > > On 03/16/2015 11:05 AM, Sergio Manzetti sergio.manzetti]~[outlook.com > wrote: > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti~!~outlook.com] > > Dear all, for ab initio methods which aim to find the exact orbital > configuration of small systems, how importance do analytic second > derivatives have? What do these operations give to the final result? > > > > Thankshttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > --001a11360a2ca705fd05116e2ab1 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Sergio,=C2=A0

By 'analytical second= derivatives,' do you mean the second derivatives with respect to nucle= ar positions? With respect to orbital/etc. coefficients? Something else?

-Brian

On Mon, Mar 16, 2015 at 3:20 PM, Sergio Manzetti se= rgio.manzetti * outlook.com <owne= r-chemistry,ccl.net> wrote:

Sent to CCL by: "Sergio=C2=A0 Manzetti" [sergio.manzetti,+,outlook.com]
Dear Robert.

The question is referring to using ab initio calculations for deriving the = exact molecular wavefunction for a small molecule, and report its compositi= on in terms of bonding and antibonding orbitals. The use of natural orbital= is critical. The density matrices also.

The point is that the most accurate Methods I have tried (QCISD(TQ)) and ot= hers of quadruple excitation do not derive the analytic second derivatives.= So I had to choose an ab initio Method that at least converged, and found = one. However, this, as the others, does not solve the analytic second deriv= atives. So for the Scope of the calculation, which role do these derivaties= play for revealing the accurate molecular wavefunction?

Thanks!


Sent to CCL by: Dr Robert Molt Jr [r.molt.chemical.physics%gmail.com]
Not sure what is meant by the question, so let me ask some clarifying
questions.

Are you asking about the importance of analytic vs. finite difference
second derivatives?

By "exact orbital configurations," are you referring to the natur= al
orbitals from a correlated wavefunction calculation getting 1 and 2
reduced density matrices?

These are independent questions.

On 03/16/2015 11:05 AM, Sergio Manzetti sergio.manzetti]~[outlook.com wrote:
> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti~!~outlook.com]
> Dear all, for ab initio methods which aim to find the exact orbital co= nfiguration of small systems, how importance do analytic second derivatives= have? What do these operations give to the final result?
>
> Thankshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://= www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt


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--001a11360a2ca705fd05116e2ab1-- From owner-chemistry@ccl.net Mon Mar 16 19:50:00 2015 From: "Robert Molt r.molt.chemical.physics*|*gmail.com" To: CCL Subject: CCL: The importance of analytic second derivatives Message-Id: <-51123-150316194857-16172-lOoBmwHePe0LzTpODSHIFQ],[server.ccl.net> X-Original-From: Robert Molt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Mon, 16 Mar 2015 19:48:49 -0400 MIME-Version: 1.0 Sent to CCL by: Robert Molt [r.molt.chemical.physics++gmail.com] Dear Sergio, If your goal is to get the best wavefunction possible, why do you need second derivatives at all? You can get the wavefunction without this. Separately, the orbitals you get from a correlated calculation (the natural orbitals) do not represent the total wavefunction. The total wavefunction requires many-body effects (more than just any set of orbitals). The natural orbitals from a good wavefunction calculation can give you the density very accurately, and demonstrate (to varying degrees) which orbitals are "active" in representing the total wavefunction relative to the reference determinant. However, they are not the total wavefunction. Also, why use QCI methods when you could use coupled cluster methods for the same cost and improved accuracy? On 3/16/15 3:20 PM, Sergio Manzetti sergio.manzetti * outlook.com wrote: > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti,+,outlook.com] > Dear Robert. > > The question is referring to using ab initio calculations for deriving the exact molecular wavefunction for a small molecule, and report its composition in terms of bonding and antibonding orbitals. The use of natural orbital is critical. The density matrices also. > > The point is that the most accurate Methods I have tried (QCISD(TQ)) and others of quadruple excitation do not derive the analytic second derivatives. So I had to choose an ab initio Method that at least converged, and found one. However, this, as the others, does not solve the analytic second derivatives. So for the Scope of the calculation, which role do these derivaties play for revealing the accurate molecular wavefunction? > > Thanks! > > > Sent to CCL by: Dr Robert Molt Jr [r.molt.chemical.physics%gmail.com] > Not sure what is meant by the question, so let me ask some clarifying > questions. > > Are you asking about the importance of analytic vs. finite difference > second derivatives? > > By "exact orbital configurations," are you referring to the natural > orbitals from a correlated wavefunction calculation getting 1 and 2 > reduced density matrices? > > These are independent questions. > > On 03/16/2015 11:05 AM, Sergio Manzetti sergio.manzetti]~[outlook.com wrote: >> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti~!~outlook.com] >> Dear all, for ab initio methods which aim to find the exact orbital configuration of small systems, how importance do analytic second derivatives have? What do these operations give to the final result? >> >> Thankshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > -- Dr. Robert Molt Jr. r.molt.chemical.physics(0)gmail.com Nigel Richards Research Group Department of Chemistry & Chemical Biology Indiana University-Purdue University Indianapolis LD 326 402 N. Blackford St. Indianapolis, IN 46202