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added the remaining singlets in AVTZ for ethylene

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This commit is contained in:
Emmanuel Giner 2018-12-14 00:26:14 +01:00
parent 4fbfb82d84
commit 3d3cc92cce
12 changed files with 6 additions and 30 deletions
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3
Data/data_ethylene/AVTZ/data_AVTZ_Si_state_3 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.0792588640 -0.0797545598
0.0000001 0.0000001 -0.0792663617 -0.0798041068

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Data/data_ethylene/AVTZ/data_AVTZ_Si_state_4 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.0807459569 -0.0787285306
0.0000001 0.0000001 -0.0807631967 -0.0787759945

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Data/data_ethylene/data_AVDZ_ST_state_1
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1439906177 -0.1334169336
0.0000001 0.0000001 -0.1440431817 -0.1336347656

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Data/data_ethylene/data_AVDZ_ST_state_2
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1440108546 -0.1317334295
0.0000001 0.0000001 -0.1440715896 -0.1319806823

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Data/data_ethylene/data_AVDZ_Si_state_1
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1441860755 -0.1338690788
0.0000001 0.0000001 -0.1442276391 -0.1340512993

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Data/data_ethylene/data_AVDZ_Si_state_2
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1430018804 -0.1313122670
0.0000001 0.0000001 -0.1429370682 -0.1314754127

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Data/data_ethylene/data_AVDZ_Si_state_3
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1429925483 -0.1336462831
0.0000001 0.0000001 -0.1430208535 -0.1338397867

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Data/data_ethylene/data_AVDZ_Si_state_4
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1440614485 -0.1316127858
0.0000001 0.0000001 -0.1439562957 -0.1317511190

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Data/data_ethylene/data_AVTZ_ST_state_1
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.0793082296 -0.0787857152
0.0000001 0.0000001 -0.0793537994 -0.0789481542

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Data/data_ethylene/data_AVTZ_ST_state_2
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.0794753722 -0.0782380059
0.0000001 0.0000001 -0.0795111518 -0.0784036508

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Data/data_ethylene/data_AVTZ_Si_state_1
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.0795963235 -0.0795680020
0.0000001 0.0000001 -0.0796124431 -0.0796353138

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Data/data_ethylene/data_AVTZ_Si_state_2
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.0799609732 -0.0785952555
0.0000001 0.0000001 -0.0799776570 -0.0786407856