esta.orcaBag.input_orca
¶
GenerateInp
¶
python class to generate input files (*.inp file) for orca calculations for orca 5 or higher see the manual or tutorial: https://www.orcasoftware.de/tutorials_orca/
-------SCF calculaton-----------------------------------!¶
!B3LYP DEF2-SVP # !HF DEF2-SVP DEF2/J RIJDX # ENERGY or SP¶
* xyz 0 1¶
O -3.56626 1.77639 0.00000¶
H -2.59626 1.77639 0.00000¶
H -3.88959 1.36040 -0.81444¶
*¶
-OR-- SCF OPT and FREQ calculations with and without solvent effect¶
!B3LYP D4 DEF2-SVP OPT FREQ CPCM(TOLUENE)¶
* XYZFILE 0 1 4CN_reactant.xyz¶
--------------------------------------------------------!¶
--------exmaple *inp orca file--OPT--------------------!¶
%pal nprocs 20¶
end¶
! BP86 D3ZERO def2-SVP def2/J RIJCOSX NoUseSym OPT # !TIGHTOPT D3 or D4¶
%scf maxiter 500 end¶
* xyz 2 2¶
C 1.704532480776 2.390489113313 -1.208188472705¶
O 1.065818947882 3.427987054904 -0.993677976126¶
N ...¶
..¶
*¶
---------end example ---------------------------------!¶
#------------------FREQ-------------------------------------!¶
!B3LYP DEF2-SVP OPT FREQ¶
* XYZ 0 1¶
C -0.81589 -0.51571 -0.02512¶
C 0.30690 0.49327 -0.06114¶
H -0.42809 -1.56¶
---¶
*¶
#------------------------------------------------------!¶
---------solvent ----------------------------------------!¶
!CPCM(solvent)¶
----------------------------------¶
if other solvent not present¶
%CPCM EPSILON 80.4¶
REFRAC 1.33¶
END¶
with SMD----¶
%CPCM SMD TRUE¶
SMDSOLVENT "SOLVENT"¶
END¶
----------------------------------¶
single point calculations using solvent..............¶
!BP86 DEF2-SVP CPCM(WATER)¶
* XYZFILE 0 1 aspirin.xyz¶
----------------------------------------------------------!¶
---------------NEB calculations -----------------------------!¶
--first do opt of reactant and product....¶
!B3LYP DEF2-SVP OPT D4¶
---then NEB calculations.....¶
!B3LYP DEF2-SVP D4 NEB-TS FREQ¶
%NEB NEB_END_XYZFILE "product.xyz" END¶
* XYZfile 0 1 reactant.xyz¶
OR with TS guess¶
!B3LYP DEF2-SVP D4 NEB-TS FREQ¶
%NEB NEB_END_XYZFILE "product.xyz"¶
NEB_TS_XYZFILE "guessTS.xyz"¶
END¶
* XYZfile 0 1 reactant.xyz¶
------------------------------------------------------------¶
author: skumar
__init__(xyzfile, charge, multiplicity, cal_type)
¶
class to generate input files (*.inp file) for orca5 calculations
read_xyz()
¶
Parameters
filename : str xyz file name
Returns
atomic positions : array rank 2 array of shape (natoms, 3) atomic labels : list/array of strings rank 1 array of atomic labels strings : string string mentioning the units of coordinates
write_inp(functional=None, basis=None, dispersion=None, solvent=None, nproc=None, memory=None, **extra_tags)
¶
Parameters:
-
functional–information for the functional
-
basis–information for the basis
-
dispersion–dispersion interactions
-
solvent–solvent for the reaction
-
nproc–no. of processors
-
memory–memory for the calculations, e.g. 3000 in MB? check it?
-
extra_tags–a dictionary containing orca related parameters, e.g. nosymm etc.
Returns:
-
input(*inp orca file containing info of atomic structure as well) –as other parameters
-
..note ::–! BP86 D3ZERO def2-SVP def2/J RIJCOSX NoUseSym OPT # !TIGHTOPT D3 or D4 %maxcore 4000 %pal nprocs 20 end %scf maxiter 500 end * xyz 2 2 C 1.704532480776 2.390489113313 -1.208188472705