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Date: Tue, 19 Feb 2008 19:34:20 +0800
From: "immanuel feng" <feng.immanuel@gmail.com>
To: "Jeff Hammond" <jeff.science@gmail.com>
Subject: Re: [NWCHEM] question about single point energy calculation
Cc: nwchem-users@emsl.pnl.gov
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Dear Jeff, I have seen your response to Jim Rustad about linear dependencies
in SCF. When I perform DFT energy calculation, should I use "accCoul,
tol_rho" in section 11.11 of the handbook, or tol2e, or tol &acc_std" you
suggested? Thank you

Best wishes,
Yesu

2008/1/24, Jeff Hammond <jeff.science@gmail.com>:
>
> It is defaulting to units=angstroms, which doesn't seem to work.
> Modifying "geometry" to "geometry units bohr" makes it work, but I
> don't know if those are the units you want to be using.
>
> Running NWChem in parallel is described in the User Manual Appendix D.
> How you would do it depends greatly on your system.
>
> As for linear dependencies, I recently posted to the list in response
> to a question by Jim Rustad on that issue.  It's the first archived
> message if you search the support archives for "rustad".
>
> Jeff
>
> On Jan 24, 2008 12:52 AM, immanuel feng <feng.immanuel@gmail.com> wrote:
> > Dear Jeff, thank you, here are the input file and output file in the
> > attachment, by the way, I find NWCHEM is slower than Gaussian in terms
> of
> > calculating, at least single point energy, the default number of
> processor
> > is 1, is there a keyword that could increase the number of processors?
> >
> > Best,
> > yesu
> >
> >
> > 2008/1/22, Jeff Hammond <jeff.science@gmail.com>:
> >
> > > Send me your input file and I will be able to figure it out.  I
> > > haven't seen this error before but I have a good idea what it could
> > > be.
> > >
> > > Jeff
> > >
> > > On Jan 22, 2008 8:21 AM, immanuel feng <feng.immanuel@gmail.com>
> wrote:
> > > > Dear Jeff, another problem I came across when perform single point
> > energy
> > > > calculation of radical with NWCHEM is said like this:
> "sym_geom_project:
> > > > sym_center_map is inconsistent with requested accuracy" do you have
> any
> > idea
> > > > of that?
> > > >
> > > >
> > > > 2008/1/21, Jeff Hammond < jeff.science@gmail.com>:
> > > >
> > > > > Multiplicity for SCF: User Manual 10.1
> > > > > Multiplicity for DFT: User Manual 11.13
> > > > > Multiplicity for MCSCF: User Manual 17.3
> > > > > Multiplicity for TD-DFT: User Manual 14.4.4 & 14.4.5
> > > > >
> > > > > As for deleting scratch files, you might try to set the working
> > > > > directories (User Manual 5.2) to /tmp or somewhere the files won't
> > > > > bother you, if that is the issue here.  There is a reason those
> files
> > > > > are persistent and I can't find a keyword to have them
> automatically
> > > > > deleted.  The other option is the use the NWChem interface to BASH
> > > > > (User Manual 5.10.3) where you can give the command to delete
> these
> > > > > files.  I haven't used this feature before and you ought to be
> very
> > > > > careful when specifying files for deletion.
> > > > >
> > > > > I remember that NWChem's DFT module can only use an unrestricted
> > > > > reference, that is ROKS-DFT is not available yet.  Someone else
> may
> > > > > correct me if this has changed recently.  M05 and M06 operate the
> same
> > > > > as any XC functional, except that currently second-derivatives are
> not
> > > > > available and so you can only get frequencies using numerical
> > > > > derivatives and TD-DFT cannot be performed.
> > > > >
> > > > > Jeff
> > > > >
> > > > >
> > > > > On Jan 21, 2008 2:55 AM, immanuel feng <feng.immanuel@gmail.com>
> > wrote:
> > > > > > Dear everyone;
> > > > > >      I have some questions about single point calculation with
> > NWCHEM:
> > > > > > First, how to specify the spin multiplicity of radicals if I
> want to
> > > > > > calculate the energy of radicals. Second, which keyword should
> be
> > used
> > > > to
> > > > > > let the scratch files(.movecs, .b, .c, .zmat...) be
> automatically
> > > > deleted
> > > > > > when the calculation is finished. Third, it is said in the
> manual
> > that
> > > > the
> > > > > > default procedule is restricted open shell when use hf and
> > unrestricted
> > > > when
> > > > > > use uhf; is it the same with DFT methods? especially those such
> as
> > m05
> > > > and
> > > > > > m06?  Thank you so much!
> > > > > >
> > > > > > wish you all the best,
> > > > > >
> > > > > >
> > > > > > yesu
> > > > >
> > > > >
> > > > >
> > > > > --
> > > > > Jeff Hammond
> > > > > The University of Chicago
> > > > >
> > > > >
> > > > >
> > > > > --
> > > > > Jeff Hammond
> > > > > The University of Chicago
> > > > >
> > > >
> > > >
> > >
> > >
> > >
> > > --
> > > Jeff Hammond
> > > The University of Chicago
> > >
> >
> >
>
>
>
> --
> Jeff Hammond
> The University of Chicago
>

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<div><br>Dear Jeff, I have seen your response to Jim Rustad about linear dependencies in SCF. When I perform DFT energy calculation, should I use &quot;accCoul, tol_rho&quot; in section 11.11 of the handbook, or tol2e, or tol &amp;acc_std&quot; you suggested? Thank you</div>

<div>&nbsp;</div>
<div>Best wishes,</div>
<div>Yesu<br>&nbsp;</div>
<div><span class="gmail_quote">2008/1/24, Jeff Hammond &lt;<a href="mailto:jeff.science@gmail.com">jeff.science@gmail.com</a>&gt;:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">It is defaulting to units=angstroms, which doesn&#39;t seem to work.<br>Modifying &quot;geometry&quot; to &quot;geometry units bohr&quot; makes it work, but I<br>
don&#39;t know if those are the units you want to be using.<br><br>Running NWChem in parallel is described in the User Manual Appendix D.<br>How you would do it depends greatly on your system.<br><br>As for linear dependencies, I recently posted to the list in response<br>
to a question by Jim Rustad on that issue.&nbsp;&nbsp;It&#39;s the first archived<br>message if you search the support archives for &quot;rustad&quot;.<br><br>Jeff<br><br>On Jan 24, 2008 12:52 AM, immanuel feng &lt;<a href="mailto:feng.immanuel@gmail.com">feng.immanuel@gmail.com</a>&gt; wrote:<br>
&gt; Dear Jeff, thank you, here are the input file and output file in the<br>&gt; attachment, by the way, I find NWCHEM is slower than Gaussian in terms of<br>&gt; calculating, at least single point energy, the default number of processor<br>
&gt; is 1, is there a keyword that could increase the number of processors?<br>&gt;<br>&gt; Best,<br>&gt; yesu<br>&gt;<br>&gt;<br>&gt; 2008/1/22, Jeff Hammond &lt;<a href="mailto:jeff.science@gmail.com">jeff.science@gmail.com</a>&gt;:<br>
&gt;<br>&gt; &gt; Send me your input file and I will be able to figure it out.&nbsp;&nbsp;I<br>&gt; &gt; haven&#39;t seen this error before but I have a good idea what it could<br>&gt; &gt; be.<br>&gt; &gt;<br>&gt; &gt; Jeff<br>&gt; &gt;<br>
&gt; &gt; On Jan 22, 2008 8:21 AM, immanuel feng &lt;<a href="mailto:feng.immanuel@gmail.com">feng.immanuel@gmail.com</a>&gt; wrote:<br>&gt; &gt; &gt; Dear Jeff, another problem I came across when perform single point<br>
&gt; energy<br>&gt; &gt; &gt; calculation of radical with NWCHEM is said like this: &quot;sym_geom_project:<br>&gt; &gt; &gt; sym_center_map is inconsistent with requested accuracy&quot; do you have any<br>&gt; idea<br>&gt; &gt; &gt; of that?<br>
&gt; &gt; &gt;<br>&gt; &gt; &gt;<br>&gt; &gt; &gt; 2008/1/21, Jeff Hammond &lt; <a href="mailto:jeff.science@gmail.com">jeff.science@gmail.com</a>&gt;:<br>&gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; Multiplicity for SCF: User Manual 10.1<br>
&gt; &gt; &gt; &gt; Multiplicity for DFT: User Manual 11.13<br>&gt; &gt; &gt; &gt; Multiplicity for MCSCF: User Manual 17.3<br>&gt; &gt; &gt; &gt; Multiplicity for TD-DFT: User Manual 14.4.4 &amp; 14.4.5<br>&gt; &gt; &gt; &gt;<br>
&gt; &gt; &gt; &gt; As for deleting scratch files, you might try to set the working<br>&gt; &gt; &gt; &gt; directories (User Manual 5.2) to /tmp or somewhere the files won&#39;t<br>&gt; &gt; &gt; &gt; bother you, if that is the issue here.&nbsp;&nbsp;There is a reason those files<br>
&gt; &gt; &gt; &gt; are persistent and I can&#39;t find a keyword to have them automatically<br>&gt; &gt; &gt; &gt; deleted.&nbsp;&nbsp;The other option is the use the NWChem interface to BASH<br>&gt; &gt; &gt; &gt; (User Manual 5.10.3) where you can give the command to delete these<br>
&gt; &gt; &gt; &gt; files.&nbsp;&nbsp;I haven&#39;t used this feature before and you ought to be very<br>&gt; &gt; &gt; &gt; careful when specifying files for deletion.<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; I remember that NWChem&#39;s DFT module can only use an unrestricted<br>
&gt; &gt; &gt; &gt; reference, that is ROKS-DFT is not available yet.&nbsp;&nbsp;Someone else may<br>&gt; &gt; &gt; &gt; correct me if this has changed recently.&nbsp;&nbsp;M05 and M06 operate the same<br>&gt; &gt; &gt; &gt; as any XC functional, except that currently second-derivatives are not<br>
&gt; &gt; &gt; &gt; available and so you can only get frequencies using numerical<br>&gt; &gt; &gt; &gt; derivatives and TD-DFT cannot be performed.<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; Jeff<br>&gt; &gt; &gt; &gt;<br>
&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; On Jan 21, 2008 2:55 AM, immanuel feng &lt;<a href="mailto:feng.immanuel@gmail.com">feng.immanuel@gmail.com</a>&gt;<br>&gt; wrote:<br>&gt; &gt; &gt; &gt; &gt; Dear everyone;<br>&gt; &gt; &gt; &gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;I have some questions about single point calculation with<br>
&gt; NWCHEM:<br>&gt; &gt; &gt; &gt; &gt; First, how to specify the spin multiplicity of radicals if I want to<br>&gt; &gt; &gt; &gt; &gt; calculate the energy of radicals. Second, which keyword should be<br>&gt; used<br>&gt; &gt; &gt; to<br>
&gt; &gt; &gt; &gt; &gt; let the scratch files(.movecs, .b, .c, .zmat...) be automatically<br>&gt; &gt; &gt; deleted<br>&gt; &gt; &gt; &gt; &gt; when the calculation is finished. Third, it is said in the manual<br>&gt; that<br>
&gt; &gt; &gt; the<br>&gt; &gt; &gt; &gt; &gt; default procedule is restricted open shell when use hf and<br>&gt; unrestricted<br>&gt; &gt; &gt; when<br>&gt; &gt; &gt; &gt; &gt; use uhf; is it the same with DFT methods? especially those such as<br>
&gt; m05<br>&gt; &gt; &gt; and<br>&gt; &gt; &gt; &gt; &gt; m06?&nbsp;&nbsp;Thank you so much!<br>&gt; &gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; &gt; wish you all the best,<br>&gt; &gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; &gt;<br>
&gt; &gt; &gt; &gt; &gt; yesu<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; --<br>&gt; &gt; &gt; &gt; Jeff Hammond<br>&gt; &gt; &gt; &gt; The University of Chicago<br>&gt; &gt; &gt; &gt;<br>
&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; --<br>&gt; &gt; &gt; &gt; Jeff Hammond<br>&gt; &gt; &gt; &gt; The University of Chicago<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt;<br>&gt; &gt; &gt;<br>&gt; &gt;<br>
&gt; &gt;<br>&gt; &gt;<br>&gt; &gt; --<br>&gt; &gt; Jeff Hammond<br>&gt; &gt; The University of Chicago<br>&gt; &gt;<br>&gt;<br>&gt;<br><br><br><br>--<br>Jeff Hammond<br>The University of Chicago<br></blockquote></div><br>

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