From 8ce4d79681e256665705c78c55c7a5d37f71c12a Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Mon, 15 Mar 2021 08:18:13 -0400 Subject: [PATCH 1/2] Update documentation to reflect additions in RMG-database --- documentation/source/users/arkane/input.rst | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/documentation/source/users/arkane/input.rst b/documentation/source/users/arkane/input.rst index 674ee0d2a9..98bbf4c16d 100644 --- a/documentation/source/users/arkane/input.rst +++ b/documentation/source/users/arkane/input.rst @@ -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 @@ -143,7 +143,9 @@ 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 +``'b97d-3/def2-msvp'`` v v v v (1.014) H, C, N, O, F, S, Cl, Br +================================================ ===== ==== ==== ========== ========================= Notes: From 74db90e3b98e745850fcf2d1b51ac19923e30412 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Mon, 15 Mar 2021 08:19:15 -0400 Subject: [PATCH 2/2] Add LoT to documentation that was already in RMG-database --- documentation/source/users/arkane/input.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/documentation/source/users/arkane/input.rst b/documentation/source/users/arkane/input.rst index 98bbf4c16d..60cb36f6aa 100644 --- a/documentation/source/users/arkane/input.rst +++ b/documentation/source/users/arkane/input.rst @@ -144,6 +144,7 @@ Model Chemistry AEC BC SOC Freq Scale Supp ``'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 ================================================ ===== ==== ==== ========== =========================