CENSO CONSTRAINT via the censo-orca-editable does not work
jouteurestaque opened this issue · comments
Hi
I wanted to constraint TS coordinate with CENSO that I found in CREST search (using the .xcontrol option), so I implemented in the censo-orca-editable file, this lines
%geom Constraints
{ B 0 5 C }
end
end
however it does not constraint...at all
I used the numbering of atoms following ORCA that start at 0 to the contrary of xtb that start at 1
the same command work with ORCA of course and I can see that constraint command in the CENSO files at the part2 level..
Any ideas??
thank you so much
I guess it is logical cause the optimisation is done via xtb optimizer, right?
how can we constraint that then when calling censo?
basically I would need to change that line taking from the censo launch sp.out-------------------------------------------------
| Calculation Setup |
-------------------------------------------------
program call : /nfs/home/galanoj/xtb/6.4.1/bin/xtb coord --opt lax --orca -I opt.inp
with the .xcontrol
is it possible using the source code program??
Would be pretty neat with possible for TS search sorting...
the file censo-orca-editable.dat can only be used for applying global settings for all ORCA calulations from within CENSO.
No other program can be controled via this file!