mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 06:01:49 +02:00
Complete toto proposition
This commit is contained in:
parent
1c7c8b0f0a
commit
31bf4b7e7d
14
data/water_aug-cc-pVDZ_CC3.dat
Normal file
14
data/water_aug-cc-pVDZ_CC3.dat
Normal file
@ -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
|
@ -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"
|
||||||
},
|
},
|
||||||
|
@ -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
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
Loading…
Reference in New Issue
Block a user