I've been getting troubles to calculate some Optimization process,
I'm studying with the book [Exploring Chemistry with Electronic Structure Methods]
and try solving Example '3.3' Transition State Optimization
H3CO --> H2COH reaction
%nprocshared=4
#T UHF/6-31G(d) Opt=QST2
0 2
H3CO structure,
and add job
H2COH sturcture
but It makes error that says founded specifiction structure..
So I try to calculating H3CO Job type : Opt_TS(Berny) with Gaussian view
and that makes 9999 Error,
I Put in there
# UHF/6-31G(d) Opt(Ts, CalcFC or Calcall)
0 2
H3CO structure
So, I corret my route section adding calcfc or calcall
That also make same error...
How can I progress?
It is difficult to guess what is the problem. Please upload your input and output.
It's one of my mistake haha
I try to run with 'additional job' .........
Now I can't submit in Gaussian view, but only TS(Berny) not QST2 or QST3
I try to calculate respectively
like
#T UHF/6-31G(d) Opt=TS
H3CO Transition state
0, 2
C
H 1 1.0700000
H 1 1.0700000 2 109.4712206
O 1 1.4300000 3 109.4712206 2 -120.0000000
H 1 1.0700000 4 109.4712206 3 120.0000000
and same way H2COH.
and I wanna obtain QST2 output and I read others question and answer.
and They say "add Geom=check, Opt=readFC, Guess=Read"
How Can I use that facility??
%chk=filename, for what molecule??? Reactants? or Products???
writing both, isn't work...
Thank you for your answer, and also sorry for ask again.
For 9999 Error, you need to increase the number of steps in route section.
Unfortunately, your input looks little bit confusing to me.My suggestion is if you have idea about the geometry of TS then take that coordinate and run a job with opt (TS,calcfc, or Calcall, noeigen). Otherwise, optimize the reactant and product and run QST2 calculation using both the geometry. If it is not running try QST3, providing a third guess geometry for TS. Hope this help.
dear Khan, How can I increase that?
dear Mandal, I mean How can I read both Optimized geometry? Do you mean that I should copy geometry specification done before?
And I'm a little confused because %chk=filename is a saving one? or reading one?
In Book, Opt=ReadFC requires %chk. but, using Gaussian View, there's %chk even I run to obtain Energy, there's no Guess=read or like that....
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