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Conf opt docs (#771)
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I added the changes to the conformers job type and levels to the Docs.
Please remember that when making input changes, documentation must be
changed as part of the PR.
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kfir4444 authored Nov 21, 2024
2 parents 54d01c1 + 1311c9e commit 87d965b
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21 changes: 11 additions & 10 deletions docs/source/advanced.rst
Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,7 @@ __ xyz_format_
Specify a specific job type to execute
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
To run ARC with a particular job type **only**, set ``specific_job_type`` to the job type you want.
Currently, ARC supports the following job types: ``conformers``, ``opt``, ``fine``, ``freq``,
Currently, ARC supports the following job types: ``conf_opt``, ``conf_sp``, ``opt``, ``fine``, ``freq``,
``sp``, ``rotors``, ``onedmin``, ``orbitals``, ``bde``, ``irc``.

Note: ``specific_job_type`` takes higher precedence than ``job_types``. If you specify both attributes, ARC will
Expand Down Expand Up @@ -53,7 +53,8 @@ a level of theory. ARC allows users to specify a level of theory per job type, w
as described below. Job types for which levels of theory may be specified (otherwise ARC will assume
defaults values) are:

- ``conformer_level``
- ``conformer_opt_level``
- ``conformer_sp_level``
- ``ts_guess_level``
- ``opt_level``
- ``freq_level``
Expand All @@ -72,9 +73,9 @@ arguments to be defined: ``method``, ``basis``, ``auxiliary_basis``, ``dispersio

For example::

conformer_level: {'method': 'b3lyp',
'basis': '6-31g(d,p)',
'dispersion': 'empiricaldispersion=gd3bj',
conformer_opt_level: {'method': 'b3lyp',
'basis': '6-31g(d,p)',
'dispersion': 'empiricaldispersion=gd3bj',
}

specifies ``b3lyp/6-31g(d,p)`` model chemistry along with the
Expand All @@ -101,8 +102,8 @@ THe following are examples for **equivalent** definitions::
opt_level = 'apfd/def2tzvp'
opt_level = {'method': 'apfd', 'basis': 'def2tzvp'}

conformer_level = 'PM6'
conformer_level = {'method': 'PM6'}
conformer_opt_level = 'PM6'
conformer_opt_level = {'method': 'PM6'}


Note that the ``cabs`` and ``solvation_scheme_level`` arguments currently have no effect
Expand Down Expand Up @@ -499,7 +500,7 @@ but just be an arbitrary conformer with the required chiralities to be preserved

Don't generate conformers for specific species
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
The ``conformers`` entry in the ``job_types`` dictionary is a global flag,
The ``conf_opt`` entry in the ``job_types`` dictionary is a global flag,
affecting conformer generation of all species in the project.

If you'd like to avoid generating conformers just for selected species,
Expand Down Expand Up @@ -616,7 +617,7 @@ The above code generated the following input file::

job_types:
rotors: true
conformers: true
conf_opt: true
fine: true
freq: true
lennard_jones: false
Expand Down Expand Up @@ -715,7 +716,7 @@ Below is an example requesting all hydrogen BDEs in ethanol including the ``C--O

job_types:
rotors: true
conformers: true
conf_opt: true
fine: true
freq: true
opt: true
Expand Down
4 changes: 2 additions & 2 deletions docs/source/examples.rst
Original file line number Diff line number Diff line change
Expand Up @@ -28,7 +28,7 @@ Multiple species are defined using SMILES / an XYZ list / InChI::

job_types:
rotors: true
conformers: true
conf_opt: true
fine: true
freq: true
opt: true
Expand Down Expand Up @@ -130,7 +130,7 @@ The same example as above ran via the API (e.g., in `Jupyter notebooks`__) would
max_job_time=24,
level_of_theory='CCSD(T)-F12/cc-pVTZ-F12//wb97xd/def2tzvp',
scan_level='wb97xd/def2tzvp',
conformer_level='b3lyp/6-311+g(d,p)',
conformer_opt_level='b3lyp/6-311+g(d,p)',
species=[spc1, spc2, spc3],
)

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