Open
Description
I use a lot of ORCA compound jobs in my work to calculate different properties particularly NMR/EPR (#125 ) or optimize under different methods.
This is similar in concept to Gaussian's linked jobs.
It would be really nice if cclib could handle parsing these types of output files. In my testing it appears that cclib can get some limited information about the input file,package version and basis set, but no meaningful data on energies, geometries etc (I'm not expecting that it would get the EPR/NMR parameters).
Here is an example:
import cclib
filename = r"compound_job.out"
data = cclib.io.ccread(filename)
data.getattributes()
#returns:
{'charge': 0,
'metadata': {'package': 'ORCA',
'methods': [],
'success': True,
'num_cpu': 1,
'legacy_package_version': '6.0.0',
'package_version': '6.0.0',
'basis_set': 'def2-SVP',
'input_file_name': '/beegfs/scratch/crbosgraaf/EPR_calcs/EPR_calculations_optimized_CF2H/benchmarking_files/F00_B00_IN-PROGRESS/F00_B00_Compound_2.inp',
'input_file_contents': ' ! HF pc-1 TightSCF\n %base "F00_B00_epr"\n \n %eprnmr \n ORI = GIAO\n GTENSOR TRUE\n NUCLEI = ALL H {AISO, ADIP, AORB}\n NUCLEI = ALL F {AISO, ADIP, AORB}\n NUCLEI = ALL C {AISO, ADIP, AORB}\n end\n \n\n',
'coord_type': 'xyz',
'keywords': ['HF', 'pc-1', 'TightSCF'],
'coords': [],
'warnings': ['your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS',
'Geometry OptimizationSwitching off AutoStartFor restart on a previous wavefunction, please use MOREAD',
'your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS'],
'info': [],
'wall_time': [datetime.timedelta(seconds=589, microseconds=114000)],
'cpu_time': [datetime.timedelta(seconds=589, microseconds=114000)]}}The orca input file for these sorts of calculations looks something like this:
!HF
%maxcore 4000
%pal nprocs 36 end
# ---------------------------------------
# Geometry from r2scan-3c tight opt
# ---------------------------------------
*xyz 0 2
H -1.01753024797734 1.28244048569555 3.83126470832566
F -0.74725430833994 2.17270427275665 2.01366249446148
F -1.86497859454729 3.13127106394363 3.65205621187758
C -1.47233184913543 1.97315817760416 3.11657458533527
*
%COMPOUND
variable JobName;
JobName = "compound_job";
# ------------------------------------
# EPR Calculation
# ------------------------------------
New_Step
! HF pc-1 TightSCF
%base "&{{JobName}}_epr"
%eprnmr
ORI = GIAO
GTENSOR TRUE
NUCLEI = ALL H {AISO, ADIP, AORB}
NUCLEI = ALL F {AISO, ADIP, AORB}
NUCLEI = ALL C {AISO, ADIP, AORB}
end
Step_End
End
A sample outputfile is attached.