Skip to content

Commit 412c05c

Browse files
committed
Document year support for Arkane level of theory matching
Update the documentation to explain how to use the `year` attribute in `arkane_level_of_theory` for matching specific method variants in the Arkane database. This clarifies that year suffixes should not be included in standard quantum chemistry method definitions and describes the fallback logic used when a year is not explicitly provided.
1 parent d96395b commit 412c05c

2 files changed

Lines changed: 22 additions & 1 deletion

File tree

docs/source/advanced.rst

Lines changed: 15 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -95,9 +95,19 @@ Another example::
9595

9696
specifies ``DLPNO-CCSD(T)-F12/cc-pVTZ-F12`` model chemistry along with two auxiliary basis sets,
9797
``aug-cc-pVTZ/C`` and ``cc-pVTZ-F12-CABS``, with ``TightOpt`` for a single point energy calculation.
98+
You can also provide a 4-digit ``year`` on ``arkane_level_of_theory`` to distinguish method variants
99+
in the Arkane database (e.g., ``b97d3`` vs ``b97d32023``)::
98100

101+
arkane_level_of_theory:
102+
method: b97d3
103+
basis: def2tzvp
104+
year: 2023
99105

100-
THe following are examples for **equivalent** definitions::
106+
If ``year`` is omitted, ARC will prefer the no-year Arkane entry for that method/basis. If none exists,
107+
ARC will fall back to the latest available year in the Arkane database.
108+
109+
110+
The following are examples for **equivalent** definitions::
101111

102112
opt_level = 'apfd/def2tzvp'
103113
opt_level = {'method': 'apfd', 'basis': 'def2tzvp'}
@@ -138,6 +148,10 @@ is equivalent to::
138148
scan_level = {'method': 'wb97xd', 'basis': 'def2svp'}
139149
sp_level = {'method': 'wb97xd', 'basis': 'def2svp'}
140150

151+
Note: Year suffixes in the method (e.g., ``wb97xd32023``) are meant for Arkane database matching
152+
and are not valid QC methods. Do not include year suffixes in ``level_of_theory``; instead, specify a
153+
``year`` key on ``arkane_level_of_theory`` if you need a specific correction year.
154+
141155
Note: If ``level_of_theory`` does not contain any deliminator (neither ``//`` nor ``\/``), it is interpreted as a
142156
composite method.
143157

docs/source/examples.rst

Lines changed: 7 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -84,6 +84,13 @@ To specify a composite method, simply define something like::
8484

8585
level_of_theory: CBS-QB3
8686

87+
Note: Do not include year suffixes in ``level_of_theory`` (e.g., ``wb97xd32023``). Year suffixes are
88+
for Arkane database matching only and are not valid QC methods. If you need a specific correction year,
89+
specify a ``year`` key on ``arkane_level_of_theory``.
90+
91+
If ``year`` is omitted, ARC will prefer the no-year Arkane entry for that method/basis; if none exists,
92+
ARC will fall back to the latest available year in the Arkane database.
93+
8794
Note that for composite methods the ``freq_level`` and ``scan_level`` may have different
8895
default values than for non-composite methods (defined in settings.py). Note: an independent
8996
frequencies calculation job is automatically executed after a composite job just so that the Hamiltonian will

0 commit comments

Comments
 (0)