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Complete toto proposition

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Mickaël Véril 2019-08-22 15:24:16 +02:00
parent 1c7c8b0f0a
commit 31bf4b7e7d
3 changed files with 35 additions and 39 deletions
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14
data/water_aug-cc-pVDZ_CC3.dat Normal file
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@ -0,0 +1,14 @@
# title : Water
# code
# method : CC3
# basis : aug-cc-pVDZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
start end
################### ############################
# type Spin number Symm Spin number Symm eV
ver 1 1 A_1 1 1 B_1 7.51
ver 1 1 A_1 1 1 A_2 9.29
ver 1 1 A_1 1 2 A_1 9.92
ver 1 1 A_1 3 1 A_2 9.12
ver 1 1 A_1 3 1 A_1 9.47

44
data/water_aug-cc-pVDZ_CC3.json
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@ -1,22 +1,19 @@
{ {
"molecule": "water", "molecule": "water",
"remark": "",
"code": { "code": {
"name": "", "name": "",
"version": "" "version": ""
}, },
"basis": { "basis": {
"type": "gaussian", "type": "gaussian",
"name": "aug-cc-pVDZ", "name": "aug-cc-pVDZ"
"size": 3
}, },
"parameters": { },
"method": "CC3", "method": "CC3",
"exitations": [ "exitations": [
{ {
"type": "", "type": "vert",
"start": { "start": {
"num": 1, "number": 1,
"multiplicity": 1, "multiplicity": 1,
"symetry": "A_1" "symetry": "A_1"
}, },
@ -28,70 +25,71 @@
"energy": 7.51 "energy": 7.51
}, },
{ {
"type": "", "type": "vert",
"start": { "start": {
"num": 1, "number": 1,
"multiplicity": 1, "multiplicity": 1,
"symetry": "A_1" "symetry": "A_1"
}, },
"end": { "end": {
"num": 1, "number": 1,
"multiplicity": 1, "multiplicity": 1,
"symetry": "A_2" "symetry": "A_2"
}, },
"energy": 9.29 "energy": 9.29
}, },
{ {
"type": "", "type": "vert",
"start": { "start": {
"num": 1, "number": 1,
"multiplicity": 1, "multiplicity": 1,
"symetry": "A_1" "symetry": "A_1"
}, },
"end": { "end": {
"num": 2, "number": 2,
"multiplicity": 1, "multiplicity": 1,
"symetry": "A_1" "symetry": "A_1"
}, },
"energy": 9.92 "energy": 9.92
}, },
{ {
"type": "", "type": "vert",
"start": { "start": {
"num": 1, "number": 1,
"multiplicity": 1, "multiplicity": 1,
"symetry": "A_1" "symetry": "A_1"
}, },
"end": { "end": {
"num": 1, "number": 1,
"multiplicity": 3, "multiplicity": 3,
"symetry": "B_1" "symetry": "B_1"
}, },
"energy": 7.13 "energy": 7.13
}, },
{ {
"type": "", "type": "vert",
"start": { "start": {
"num": 1, "number": 1,
"multiplicity": 1, "multiplicity": 1,
"symetry": "A_1" "symetry": "A_1"
}, },
"end": { "end": {
"num": 1, "number": 1,
"multiplicity": 3, "multiplicity": 3,
"symetry": "A_2" "symetry": "A_2"
}, },
"energy": 9.12 "energy": 9.12,
"error": 0.0
}, },
{ {
"type": "", "type": "vert",
"start": { "start": {
"num": 1, "number": 1,
"multiplicity": 1, "multiplicity": 1,
"symetry": "A_1" "symmetry": "A_1"
}, },
"end": { "end": {
"num": 1, "number": 1,
"multiplicity": 3, "multiplicity": 3,
"symetry": "A_1" "symetry": "A_1"
}, },

16
data/water_aug-cc-pVDZ_CC3.toto
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@ -1,16 +0,0 @@
# title : Water
# method : CC3
# basis : aug-cc-pVDZ
# doi : 10.1021/acs.jctc.8b00406
# Spin Symm eV
1 1 A1 0.
1 1 B1 7.51
1 1 A2 9.29
1 2 A1 9.92
3 1 A2 9.12
3 1 A1 9.47