diff --git a/docs/source/advanced.rst b/docs/source/advanced.rst index 86953f9b98..91bbe5f2aa 100644 --- a/docs/source/advanced.rst +++ b/docs/source/advanced.rst @@ -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 @@ -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`` @@ -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 @@ -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 @@ -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, @@ -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 @@ -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 diff --git a/docs/source/examples.rst b/docs/source/examples.rst index 86899a99cb..7c9b245cf4 100644 --- a/docs/source/examples.rst +++ b/docs/source/examples.rst @@ -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 @@ -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], )