From 40059dde0e5b13a289b6869f99ef5d94c737d8d0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 16 Sep 2019 15:30:26 +0200 Subject: [PATCH] Proposition of a new format with geometry --- static/data/water_aug-cc-pVDZ_CC3.dat | 27 +++++++++++++++++---------- 1 file changed, 17 insertions(+), 10 deletions(-) diff --git a/static/data/water_aug-cc-pVDZ_CC3.dat b/static/data/water_aug-cc-pVDZ_CC3.dat index c10bbe6a..f9861456 100644 --- a/static/data/water_aug-cc-pVDZ_CC3.dat +++ b/static/data/water_aug-cc-pVDZ_CC3.dat @@ -1,16 +1,23 @@ # title : Water # code : Dalton -# geometry: CC3,aug-cc-pVTZ,gaussian # method : CC3 # basis : aug-cc-pVDZ,gaussian # doi : 10.1021/acs.jctc.8b00406 -# start end data -################### ####################### ####### -# Spin number Symm Spin number Symm E_abs - 1 1 A_1 1 1 B_1 7.51 - 1 1 A_1 1 1 A_2 9.29 - 1 1 A_1 1 2 A_1 9.92 - 1 1 A_1 1 3 B_1 7.13 - 1 1 A_1 3 1 A_2 9.12 - 1 1 A_1 3 1 A_1 9.47 +# start end data +################################################# ################################################ ######################### +# Spin number Symm geom Spin number Symm geom E_abs Delta_ZPE E_Fluo + 1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 1 B_1 C2V,CC3,aug-cc-pVTZ,gaussian 7.51 + 1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 1 A_2 C2V,CC3,aug-cc-pVTZ,gaussian 9.29 + 1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 2 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 9.92 + 1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 3 B_1 C2V,CC3,aug-cc-pVTZ,gaussian 7.13 + 1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 3 1 A_2 C2V,CC3,aug-cc-pVTZ,gaussian 9.12 + 1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 3 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 9.47 + +#XYZ +3 +1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian +H 0.7493682 0.0000000 0.4424329 +O 0.0000000 0.0000000 -0.1653507 +H -0.7493682 0.0000000 0.4424329 +