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alongd merged 2 commits into from
Mar 23, 2021
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Update model chemistry documentation #2086

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8ce4d79
Update documentation to reflect additions in RMG-database
kspieks Mar 15, 2021
74db90e
Add LoT to documentation that was already in RMG-database
kspieks Mar 15, 2021
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9 changes: 6 additions & 3 deletions documentation/source/users/arkane/input.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -110,9 +110,9 @@ The table below shows which model chemistries have atomization energy correction
corrections (BC), and spin orbit corrections (SOC). It also lists which elements are available
for a given model chemistry.

================================================ ===== ==== ==== ========== ====================
================================================ ===== ==== ==== ========== =========================
Model Chemistry AEC BC SOC Freq Scale Supported Elements
================================================ ===== ==== ==== ========== ====================
================================================ ===== ==== ==== ========== =========================
``'CBS-QB3'`` v v v v (0.990) H, C, N, O, P, S
``'CBS-QB3-Paraskevas'`` v v v v (0.990) H, C, N, O, P, S
``'G3'`` v v H, C, N, O, P, S
Expand Down Expand Up @@ -143,7 +143,10 @@ Model Chemistry AEC BC SOC Freq Scale Supp
``'B3LYP/6-31G(d,p)'`` v v v (0.961) H, C, O, S
``'MRCI+Davidson/aug-cc-pV(T+d)Z'`` v v H, C, N, O, S
``'wb97x-d/aug-cc-pvtz'`` v v H, C, N, O
================================================ ===== ==== ==== ========== ====================
``'wb97x-d3/def2-tzvp'`` v v v v (0.984) H, C, N, O, F, S, Cl, Br
``'wb97m-v/def2-tzvpd'`` v v v (1.002) H, C, N, O, F, S, Cl, Br
``'b97d-3/def2-msvp'`` v v v v (1.014) H, C, N, O, F, S, Cl, Br
================================================ ===== ==== ==== ========== =========================

Notes:

Expand Down