! - OPTIMIZED RHF MO-S - GENERATED AT Fri Dec 15 00:48:25 2017 ! COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ! - RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH. Well use the optimised geometry of the last run, as well as the orbitals, which can be found in the auxiliary output. In any case, we are now ready to continue. To be on the safer side, you should probably follow more closely the other post. Note that I am keeping the automagic creation of the coordinates this time. Now that you have checked everything you can run the first optimisation: You can use NONVDW(1)=1,2 instead though. Note that the 1-2 distance will not be included in the list of internal coordinates (even if you specify it directly). Since the proton will move in between the two water molecules, I have included both pairs. It is again essential that you include NONVDW descriptions. I have used your geometry.ĬOORD=UNIQUE ICHARG=1 MULT=1 NZVAR=15 $END I assume you have read and understood the linked post, so in an effort to safe some space, I use a more automated approach here.įirst, set up the general file, which you want to use for a check run. It is quite old, and I cannot predict how the development of GAMESS will influence the functioning of rscan. Here I will outline it for your problem, based on what you can read there.īefore we do that however, you should be aware, that there is a python script by Andrew Hoos on github. I describe the general procedure of doing that in How do I perform a partial optimisation in GAMESS? You have to perform a series of single point calculations, with partially frozen coordinates. See example 29 of the tests, which you should find in path/to/gamess/tests/standard/exam29.inp.Ī relaxed scan is a bit harder to perform, and only straight forward for varying distances. You can request a calculation with RUNTYP=surface and you have to specify a $SURF group. Even the possibility to perform a rigid scan seems a bit complicated. Unfortunately a feature like ModRedundant in Gaussian, which one can use to perform relaxed scans, is not available in GAMESS.
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