Hello to everyone,
I am trying to launch a BLYP optimization with ORCA starting from an already converged calculation at BP level ,exploiting its orbitals and geometry as a guess.
I tried several combination of the keywords Moread,MOinp and guessmatrix cmatrix but nothing seems to work.
I also tried to launch the calculation replacing manually the converged geometry in the input file, but it doesn't work , it always say the it can't open the converged geometry file or that is trying to read from a general file but it stops there.Even if the file is in the same folder.
Could you suggest me an example? Because the on that i found on the manual are not working.
Here is my input
! BLYP D3 def2-TZVP opt def2/J miniprint nopop SlowConv
%scf
Guess MOREAD
MOInp "Au84.gbw"
guessmatrix Cmatrix
MaxIter 800
AutoStart true
end
%maxcore 5300
%pal nprocs 36
end
* xyzfile 0 1 Au84.xyz
these are the slurm errors
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! FATAL ERROR ENCOUNTERED !!!
!!! ----------------------- !!!
!!! CANNOT OPEN FILE !!!
!!! Filename: Au84.xyz !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! FATAL ERROR ENCOUNTERED !!!
!!! ----------------------- !!!
!!! CANNOT OPEN FILE !!!
!!! Filename: !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Thank you in advance
Greetings!
The problem seems to be easy to address, it is just a syntax error:
You should use: "*" space "0 1" space "Au84.xyz" space "*", for example:
* xyzfile 0 1 Au84.xyz *
Instead of:
* xyzfile 0 1 Au84.xyz
Also, I'd simplify the keywords to:
! BLYP D3 def2-TZVP opt def2/J miniprint nopop SlowConv moread
%moinp "Au84.gbw"
%scf
GuessMode Cmatrix
MaxIter 800
end
%maxcore 5300
%pal
nprocs 36
end
Just for personal taste, to prevent messing with other keywords when you change the gbw file. AutoStart for example is default in orca 5.0.X.
Hope I was of some help.
you can do two optimizations in one job
using this block:
%maxcore 5300
%pal nprocs 36
* xyzfile 0 1 Au84.xyz
%Compound
New_Step
! BP D3 def2-TZVP opt miniprint nopop SlowConv
STEP_END
New_Step
! BLYP D3 def2-TZVP opt def2/J miniprint nopop SlowConv
STEP_END
end
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