mirror of https://github.com/pfloos/quack
146 lines
3.7 KiB
JSON
146 lines
3.7 KiB
JSON
{
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"Scan": {
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"Start":1.8,
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"Stop":1.9,
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"Step":0.1
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},
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"Basis":"VDZ",
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"Outputs": {
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"DataOutput": {
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"Enabled":true,
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"Format":"Duck{0}.dat"
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},
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"DuckOutput": {
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"Enabled":true,
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"Multiple":false,
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"Format":"DuckOut.out"
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},
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"FigureOutput":{
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"Enabled":false,
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"Path":"Figure.png"
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}
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},
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"Methods": {
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"RHF":{
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"Enabled": true,
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"Labels": {
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"One-electron energy":false,
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"Kinetic energy":false,
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"Potential energy":false,
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"Two-electron energy":false,
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"Coulomb energy":false,
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"Exchange energy":false,
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"Electronic energy":false,
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"Nuclear repulsion":false,
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"Hartree-Fock energy":true,
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"HF HOMO energy":false,
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"HF LUMO energy":false,
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"HF HOMO-LUMO gap":false
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}
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},
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"One-shot G0W0": {
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"Enabled": true,
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"Labels": {
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"G0W0 HOMO energy":true,
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"G0W0 LUMO energy":true,
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"G0W0 HOMO-LUMO gap":false,
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"G0W0 total energy":false,
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"RPA correlation energy" :false,
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"Z": {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":1
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},
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"Sigma_c (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":2
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},
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"e_QP (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO+1","LUMO+2"],
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"Graph":3
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},
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"e_HF (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":4
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}
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}
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},
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"Self-consistent evG{0}W{0}": {
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"Enabled":false,
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"Labels": {
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"evGW HOMO energy":false,
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"evGW LUMO energy":false,
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"evGW HOMO-LUMO gap":false,
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"evGW total energy":false,
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"RPA correlation energy" :false,
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"Z": {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":1
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},
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"Sigma_c (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":2
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},
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"e_QP (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":3
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},
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"e_HF (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":4
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}
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}
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},
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"Self-consistent qsG{0}W{0}": {
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"Enabled": false,
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"Labels": {
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"qsGW HOMO energy":false,
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"qsGW LUMO energy":false,
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"qsGW HOMO-LUMO gap":false,
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"qsGW total energy":false,
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"qsGW exchange energy":false,
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"qsGW correlation energy":false,
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"RPA correlation energy":{
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"Enabled":false,
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"Graph":2
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},
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"Z": {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":4
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},
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"e_QP-e_HF (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":5
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},
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"e_QP (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":6
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}
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}
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},
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"MP2": {
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"Enabled": false,
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"Labels": {
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"MP2 correlation energy": {
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"Enabled":true,
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"Graph":4
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},
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"Direct part":false,
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"Exchange part":false,
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"MP2 total energy":true,
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"MP2 energy":false
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}
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}
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}
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}
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