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<p>Hi, Dr. Shiblee Ratan Barua,</p>
<p>As I read in the MRCC manual, there is not a interface to use
molpro to generate the ROHF semi-canonical orbitals. I cite a
part of MRCC manual here (section 6.1):<br>
</p>
<p><cite>Features available via interfaces</cite><cite><br>
</cite><cite><br>
</cite><cite> 1. The CI and CC approaches listed above are also
available with the following interfaces and references.</cite><cite><br>
</cite><cite><br>
</cite><cite> RHF: Cfour, Columbus, and Molpro </cite><cite><br>
</cite><cite> ROHF, standard orbitals: Cfour, Columbus, and
Molpro </cite><cite><br>
</cite><cite> ROHF, semi-canonical orbitals: Cfour </cite><cite><br>
</cite><cite> UHF: Cfour, and Molpro </cite><cite><br>
</cite><cite> MCSCF: Columbus and Molpro <br>
</cite></p>
<p>Although here is MOLPRO user's mailist, I try the system using a
standalone MRCC package. It works. Since you have MRCC package
embedded in MOLPRO, it must be accessible to you.<br>
</p>
<p>I think you can try and check the output carefully.</p>
<p>Good luck,</p>
<p>Yu<br>
</p>
<br>
<div class="moz-cite-prefix">On 12/11/2017 19:00,
<a class="moz-txt-link-abbreviated" href="mailto:molpro-user-request@molpro.net">molpro-user-request@molpro.net</a> wrote:<br>
</div>
<blockquote type="cite"
cite="mid:mailman.1.1512990001.21044.molpro-user@molpro.net">
<pre wrap="">Message: 1
Date: Fri, 8 Dec 2017 19:54:55 -0500
From: Shiblee Ratan <a class="moz-txt-link-rfc2396E" href="mailto:shibleeratan@gmail.com" moz-do-not-send="true"><shibleeratan@gmail.com></a>
To: <a class="moz-txt-link-abbreviated" href="mailto:molpro-user@molpro.net" moz-do-not-send="true">molpro-user@molpro.net</a>
Subject: [molpro-user] CCSDT(Q) energy calculation using MRCC Kallay
on Molpro
Message-ID:
<a class="moz-txt-link-rfc2396E" href="mailto:CAD0ZV9Gt-D8-roOVzzdFQQyDTBDSN+K9VqibvHw+Rq=ytYWpPQ@mail.gmail.com" moz-do-not-send="true"><CAD0ZV9Gt-D8-roOVzzdFQQyDTBDSN+K9VqibvHw+Rq=ytYWpPQ@mail.gmail.com></a>
Content-Type: text/plain; charset="utf-8"
Hello Molpro Experts,
Is it possible to do an <b class="moz-txt-star"><span class="moz-txt-tag">*</span>MRCC Kallay CCSDT(Q) energy<span class="moz-txt-tag">*</span></b> calculation for
an *open-shell
ROHF reference*? The error message below keeps giving me hope:
*Executing mrcc... Approximate CC methods are not implemented for standard
ROHF orbitals! Use semicanonical orbitals! Fatal error in mrcc. ? Error ?
Fatal error in mrcc. ? The problem occurs in MRCC*
I am trying to calculate the CCSDT(Q) energy for a (doublet-B1) NH2
molecule. Tried a lot of things, but it seems like there is no option to
force Molpro to generate <b class="moz-txt-star"><span class="moz-txt-tag">*</span>semicanonical ROHF orbitals<span class="moz-txt-tag">*</span></b> as the error message
above wants. ROHF keeps generating canonical/standard orbitals in record
file 2100.2.
CCSDT(Q) energy works fine with <b class="moz-txt-star"><span class="moz-txt-tag">*</span>UHF reference<span class="moz-txt-tag">*</span></b> though.
Any help or suggestion to make MRCC Kallay's *CCSDT(Q)* work with the *ROHF
reference* will be greatly appreciated.
Input file I used is:
-----------------------------------------------------------------------------------------------------------
memory,768,m
gthresh,energy=1.0d-12,orbital=1.0d-12,oneint=1.0d-16,twoint=1.0d-16
Geometry = {
H1
N , H1 , rNH
H2 , N , rNH , H1 , aHNH
}
rNH = 1.04100000 Ang
aHNH = 100.72710000 Degree
basis=cc-pvdz
{rhf;maxit,100
wf,nelec=9,sym=2,spin=1
<b class="moz-txt-star"><span class="moz-txt-tag">*</span>orbital,type=semicanonical or pseudo-canonical<span class="moz-txt-tag">*</span></b> <--- Tried
these and many other combinations but did not make any difference
occ,3,1,1,0;closed,3,0,1,0}
mrcc,method=ccsdt(q)
-----------------------------------------------------------------------------------------
<b class="moz-txt-star"><span class="moz-txt-tag">*</span>Dr. Shiblee Ratan Barua<span class="moz-txt-tag">*</span></b>
*Postdoctoral Research Fellow*Rm S162, Bld 34
NASA Goddard Space Flight Center
8800 Greenbelt Rd, Greenbelt, MD USA 20771
<b class="moz-txt-star"><span class="moz-txt-tag">*</span>Email<span class="moz-txt-tag">*</span></b>: <a class="moz-txt-link-abbreviated" href="mailto:shibleeratan@gmail.com" moz-do-not-send="true">shibleeratan@gmail.com</a>, <a class="moz-txt-link-abbreviated" href="mailto:shiblee.barua@nasa.gov" moz-do-not-send="true">shiblee.barua@nasa.gov</a></pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Mr. Yu ZHAI, Ph. D. Candidate
Institute of Theoretical Chemistry
Jilin University, P.R.China
Email: <a class="moz-txt-link-abbreviated" href="mailto:yuzhai@mail.huiligroup.org">yuzhai@mail.huiligroup.org</a>
Phone: +86-18204318649</pre>
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