Hello all,
I am attempting to compute the molecular cluster (NO3-)(NH3)+(NO3-)(NH3) to get (NO3-)2(NH3)2 in Gaussian G09. I have been using charge -2 and multiplicity of 1, when processing by pw91pw91/CBSB7/auto opt freq or pw91pw91/6-311++G(3df,3pd)/auto opt freq the input files crash every time. I either get the errors .....
Error termination request processed by link 9999.
or get
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Bend failed for angle 1 - 4 - 7
Tors failed for dihedral 2 - 1 - 4 - 7
Tors failed for dihedral 3 - 1 - 4 - 7
FormBX had a problem.
Error termination via Lnk1e in /home/jason/g09/g09/l103.exe at Thu Jul 13 06:35:24 2023.
In all cases i get three different output scenarios 1) run just looks like it really did attempt convergence of the input file then crash, 2) cluster appears to have two of the four molecules showing being pulled apart with the remaining 2 unchanged, 3) the 4 molecules are unchanged but now are in grouped as (NO3-)(NH3) but have massive distances between the two groups.
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