# [molpro-user] BDE calculation of N-N-H(2+) --> N-N(2+) + H reaction using MRCI

David Danovich david.danovich at gmail.com
Sun Dec 14 14:24:08 GMT 2014

```Hello,

I am trying to calculate bond dissociation energy (BDE) for the following
reaction
N-N-H(2+) --> N-N(2+) + H
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?

N-N(2+) MRCI input

***,NN++
memory,350,m
gprint,orbital,civector;
gthresh,energy=1.d-12
r = 1.13662754 ang;
geometry={N1              !z-matrix geometry input
N2,N1,r}
basis=aug-cc-pVTZ;
{hf;accu,16;
wf,12,1,0;
print,orbprint=32}
{multi;
maxiter,39;
wf,12,1,0}
{mrci,maxiti=200;
wf,12,1,0}
pop

N-N(2+) CCSD(T) input
***,NN++
memory,350,m
gprint,orbital,civector;
gthresh,energy=1.d-12
r = 1.08644919 ang;
geometry={N1              !z-matrix geometry input
N2,N1,r}
basis=aug-cc-pVTZ;
{hf;accu,16;
wf,12,1,0;
print,orbprint=32}
{uccsd(t),maxit=100;
wf,12,1,0}
pop

N-N-H(2+) MRCI input

***,HNN++
memory,350,m
gprint,orbital,civector;
gthresh,energy=1.d-12
r = 1.09810143 ang;
r1 = 1.14511161 ang;
geometry={N1              !z-matrix geometry input
N2,N1,r;
H1,N1,r1,N2,180.0}
basis=aug-cc-pVTZ;
{hf;accu,16;
wf,13,1,1;
print,orbprint=32}
{multi;
maxiter,39;
wf,13,1,1}
{mrci,maxiti=200;
wf,13,1,1}
pop

--
____________________________________________________________________________
Dr. David Danovich,  The Lise Meitner Minerva Center for Computational
Quantum Chemistry,
Institute of Chemistry, The Hebrew University, Edmond J. Safra Campus -
Givat Ram,
91904 Jerusalem, Israel http://yfaat.ch.huji.ac.il/david.html,
david.danovich at huji.ac.il
FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w),  Mobile:(+972)-544-768669
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