data.omol.orca.calc

data.omol.orca.calc#

Copyright (c) Meta Platforms, Inc. and affiliates.

This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Attributes#

`ECP_SIZE`
`BASIS_DICT`
`ORCA_FUNCTIONAL`
`ORCA_BASIS`
`ORCA_SIMPLE_INPUT`
`ORCA_BLOCKS`
`NBO_FLAGS`
`ORCA_ASE_SIMPLE_INPUT`
`LOOSE_OPT_PARAMETERS`
`OPT_PARAMETERS`
`TIGHT_OPT_PARAMETERS`

Classes#

Vertical

Create a collection of name/value pairs.

Functions#

`get_symm_break_block`(→ str)	Determine the ORCA Rotate block needed to break symmetry in a singlet
`get_n_basis`(→ int)	Get the number of basis functions that will be used for the given input.
`get_mem_estimate`(→ int)	Get an estimate of the memory requirement for given input in MB.
`write_orca_inputs`(atoms, output_directory[, charge, ...])	One-off method to be used if you wanted to write inputs for an arbitrary

Module Contents#

data.omol.orca.calc.ECP_SIZE#

data.omol.orca.calc.BASIS_DICT#

data.omol.orca.calc.ORCA_FUNCTIONAL = 'wB97M-V'#

data.omol.orca.calc.ORCA_BASIS = 'def2-TZVPD'#

data.omol.orca.calc.ORCA_SIMPLE_INPUT = ['EnGrad', 'RIJCOSX', 'def2/J', 'NoUseSym', 'DIIS', 'NOSOSCF', 'NormalConv', 'DEFGRID3', 'ALLPOP']#

data.omol.orca.calc.ORCA_BLOCKS = ['%scf Convergence Tight maxiter 300 end', '%elprop Dipole true Quadrupole true end', '%output...#

data.omol.orca.calc.NBO_FLAGS = '%nbo NBOKEYLIST = "$NBO NPA NBO E2PERT 0.1 $END" end'#

data.omol.orca.calc.ORCA_ASE_SIMPLE_INPUT#

data.omol.orca.calc.LOOSE_OPT_PARAMETERS#

data.omol.orca.calc.OPT_PARAMETERS#

data.omol.orca.calc.TIGHT_OPT_PARAMETERS#

class data.omol.orca.calc.Vertical(*args, **kwds)#

Bases: enum.Enum

Create a collection of name/value pairs.

Example enumeration:

>>> class Color(Enum):
...     RED = 1
...     BLUE = 2
...     GREEN = 3

Access them by:

attribute access:
```
>>> Color.RED
<Color.RED: 1>
```
value lookup:
```
>>> Color(1)
<Color.RED: 1>
```
name lookup:
```
>>> Color['RED']
<Color.RED: 1>
```

Enumerations can be iterated over, and know how many members they have:

>>> len(Color)
3

>>> list(Color)
[<Color.RED: 1>, <Color.BLUE: 2>, <Color.GREEN: 3>]

Methods can be added to enumerations, and members can have their own attributes – see the documentation for details.

Default = 'default'#

MetalOrganics = 'metal-organics'#

Oss = 'open-shell-singlet'#

data.omol.orca.calc.get_symm_break_block(atoms: ase.Atoms, charge: int) → str#

Determine the ORCA Rotate block needed to break symmetry in a singlet

This is determined by taking the sum of atomic numbers less any charge (because electrons are negatively charged) and removing any electrons that are in an ECP and dividing by 2. This gives the number of occupied orbitals, but since ORCA is 0-indexed, it gives the index of the LUMO.

We use a rotation angle of 20 degrees or about a 12% mixture of LUMO into HOMO. This is somewhat arbitrary but similar to the default setting in Q-Chem, and seemed to perform well in tests of open-shell singlets.

data.omol.orca.calc.get_n_basis(atoms: ase.Atoms) → int#

Get the number of basis functions that will be used for the given input.

We assume our basis is def2-tzvpd. The number of basis functions is used to estimate the memory requirments of a given job.

Parameters:: atoms – atoms to compute the number of basis functions of
Returns:: number of basis functions as printed by Orca

data.omol.orca.calc.get_mem_estimate(atoms: ase.Atoms, vertical: enum.Enum = Vertical.Default, mult: int = 1) → int#

Get an estimate of the memory requirement for given input in MB.

If the estimate is less than 1000MB, we return 1000MB.

Parameters:

atoms – atoms to compute the number of basis functions of
vertical – Which vertical this is for (all metal-organics are UKS, as are all regular open-shell calcs)
mult – spin multiplicity of input

Returns:

estimated (upper-bound) to the memory requirement of this Orca job

data.omol.orca.calc.write_orca_inputs(atoms: ase.Atoms, output_directory, charge: int = 0, mult: int = 1, nbo: bool = True, orcasimpleinput: str = ORCA_ASE_SIMPLE_INPUT, orcablocks: str = ' '.join(ORCA_BLOCKS), vertical: enum.Enum = Vertical.Default, scf_MaxIter: int = None)#: One-off method to be used if you wanted to write inputs for an arbitrary system. Primarily used for debugging.