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Proposition of a new format with geometry

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Mickaël Véril 2019-09-16 15:30:26 +02:00
parent f636b762b3
commit 40059dde0e
1 changed files with 17 additions and 10 deletions
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static/data/water_aug-cc-pVDZ_CC3.dat
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@ -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
################################################# ################################################ #########################
# 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