@hBy2Py Okay, first of all we need to get some things out of the way. You are specifying your input geometry with Cartesian coordinates of unique (C1 = all) atoms in your molecule. You are not using an actual z-matrix, and you are not defining internal coordinates.
I just read up on that $ZMAT keyword, and I see that you let it create its own internal coordinates. Now those choices could be complete crap 😃
But most importantly: GAMESS doesn't use redundant internal coordinates. These would be the ones you actually want for smooth optimisation. The benefit of simple internal coordinates is I'd guess mediocre.
room topic changed to Optimi(s|z)ing optimi(s|z)ing: Discussion on optimizations & c. in quantum chem packages [computational-chemistry] [quantum-chemistry] [software]
Sometimes it is necessary to perform a partial optimisation of a molecule, i.e. keeping certain variables constant. One example might be to pre-optimise a transition state, taking advantage of not having to compute the force constants in the initial set-up.
For example, let's consider the transi...
If I can demonstrate the value of the QChem as a supporting element to our programs here, I may try to pitch the ORCA v4 commercial license to my boss.
I don't know if we'd ever go so far as to put in a proper computation server, but...who knows.
room topic changed to Optimi(s|z)ing optimi(s|z)ing: Discussion on optimi(s|z)ations & c. in quantum chem packages [computational-chemistry] [quantum-chemistry] [software]
******************************************************
* GAMESS VERSION = 18 AUG 2016 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
*************** 64 BIT WINDOWS VERSION ***************
Optimi(s|z)ing optimi(s|z)ing
Optimi(s|z)ing optimi(s|z)ing