<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
Dear David,
<div class=""><br class="">
</div>
<div class="">for the process you are calculating it looks correct to me. But certainly the N2(+) + H+ product is much lower in energy, right? Then both of your reactions just correspond to proton affinities (of N2 and N2+, respectively).</div>
<div class=""><br class="">
</div>
<div class="">regards,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class="">
<div>
<blockquote type="cite" class="">
<div class="">On Dec 14, 2014, at 6:24 AM, David Danovich <<a href="mailto:david.danovich@gmail.com" class="">david.danovich@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">
<div class="">Hello,</div>
<div class=""><br class="">
</div>
<div class="">I am trying to calculate bond dissociation energy (BDE) for the following reaction </div>
<div class="">N-N-H(2+) --> N-N(2+) + H</div>
<div class="">using both CCSD(T) and full valence MRCI methods. Because H-atom has only one electron I am using SCF energy for it. BDE I got is around 205 kcal/mol which looks too large for me (for example, BDE of the following reaction N-N-H(+) --> N-N +
H(+) is 116.9 kcal/mol). You can see inputs below. What I am doing wrong?</div>
<div class=""><br class="">
</div>
<div class="">Thank you in advance David</div>
<div class=""><br class="">
</div>
<div class="">N-N(2+) MRCI input </div>
<div class=""><br class="">
</div>
<div class="">
<div class="">***,NN++</div>
<div class="">memory,350,m</div>
<div class="">gprint,orbital,civector;</div>
<div class="">gthresh,energy=1.d-12</div>
<div class=""> r = 1.13662754 ang;</div>
<div class="">geometry={N1 !z-matrix geometry input</div>
<div class=""> N2,N1,r}</div>
<div class="">basis=aug-cc-pVTZ;</div>
<div class="">{hf;accu,16;</div>
<div class="">wf,12,1,0;</div>
<div class="">print,orbprint=32}</div>
<div class="">{multi;</div>
<div class="">maxiter,39;</div>
<div class="">wf,12,1,0}</div>
<div class="">{mrci,maxiti=200;</div>
<div class="">wf,12,1,0}</div>
<div class="">{optg,gradient=1.d-5,fourpoint}</div>
<div class="">pop</div>
<div class=""><br class="">
</div>
<div class="">N-N(2+) CCSD(T) input</div>
<div class="">
<div class="">***,NN++</div>
<div class="">memory,350,m</div>
<div class="">gprint,orbital,civector;</div>
<div class="">gthresh,energy=1.d-12</div>
<div class=""> r = 1.08644919 ang;</div>
<div class="">geometry={N1 !z-matrix geometry input</div>
<div class=""> N2,N1,r}</div>
<div class="">basis=aug-cc-pVTZ;</div>
<div class="">{hf;accu,16;</div>
<div class="">wf,12,1,0;</div>
<div class="">print,orbprint=32}</div>
<div class="">{uccsd(t),maxit=100;</div>
<div class="">wf,12,1,0}</div>
<div class="">{optg,gradient=1.d-5,fourpoint}</div>
<div class="">pop</div>
</div>
</div>
<div class=""><br class="">
</div>
<div class="">N-N-H(2+) MRCI input </div>
<div class=""><br class="">
</div>
<div class="">
<div class="">***,HNN++</div>
<div class="">memory,350,m</div>
<div class="">gprint,orbital,civector;</div>
<div class="">gthresh,energy=1.d-12</div>
<div class=""> r = 1.09810143 ang;</div>
<div class=""> r1 = 1.14511161 ang;</div>
<div class="">geometry={N1 !z-matrix geometry input</div>
<div class=""> N2,N1,r;</div>
<div class=""> H1,N1,r1,N2,180.0}</div>
<div class="">basis=aug-cc-pVTZ;</div>
<div class="">{hf;accu,16;</div>
<div class="">wf,13,1,1;</div>
<div class="">print,orbprint=32}</div>
<div class="">{multi;</div>
<div class="">maxiter,39;</div>
<div class="">wf,13,1,1}</div>
<div class="">{mrci,maxiti=200;</div>
<div class="">wf,13,1,1}</div>
<div class="">{optg,gradient=1.d-5,fourpoint}</div>
<div class="">pop</div>
</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
-- <br class="">
<div class="gmail_signature">
<div dir="ltr" class="">
<div class="">____________________________________________________________________________<br class="">
Dr. David Danovich, The Lise Meitner Minerva Center for Computational Quantum Chemistry,</div>
<div class="">Institute of Chemistry, The Hebrew University, Edmond J. Safra Campus - Givat Ram,</div>
<div class="">91904 Jerusalem, Israel <a href="http://yfaat.ch.huji.ac.il/david.html" target="_blank" class="">
http://yfaat.ch.huji.ac.il/david.html</a>, <a href="mailto:david.danovich@huji.ac.il" target="_blank" class="">
david.danovich@huji.ac.il</a> </div>
<div class="">FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w), Mobile:(+972)-544-768669</div>
</div>
</div>
</div>
_______________________________________________<br class="">
Molpro-user mailing list<br class="">
<a href="mailto:Molpro-user@molpro.net" class="">Molpro-user@molpro.net</a><br class="">
http://www.molpro.net/mailman/listinfo/molpro-user</div>
</blockquote>
</div>
<br class="">
</div>
</body>
</html>