From owner-chemistry@ccl.net Mon Mar 16 09:02:01 2015
From: "Sergio Manzetti sergio.manzetti|,|outlook.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian Job
Message-Id: <-51118-150316045625-19385-bC93tMjzFu/L3kiT0DKIDg*server.ccl.net>
X-Original-From: "Sergio  Manzetti" <sergio.manzetti!A!outlook.com>
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>
>