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kossoski 2022-02-25 19:51:36 +01:00
parent 4ed704504d
commit 5792883a6a
31 changed files with 0 additions and 155 deletions
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10
HF_cc-pvtz/D.dat
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@ -1,10 +0,0 @@
RHF 0.245499
hfCIS 0.245499
hfCISD 0.21357
hfCISDT 0.209258
hfCIs0 0.193594
hfCIs2 0.24977
hfCIo1 0.193548
hfCIo1.5 0.255514
hfCIo2 0.211413
hfCIo2.5 0.206641

9
HF_cc-pvtz/D0.dat
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@ -1,9 +0,0 @@
D1 0.245499
D2 0.21357
D3 0.209258
D5 0.193594
D6 0.24977
D8 0.193548
D9 0.255514
D10 0.211413
D11 0.206641

10
HF_cc-pvtz/a.dat
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@ -1,10 +0,0 @@
RHF 2.30855
hfCIS 2.30855
hfCISD 2.35824
hfCISDT 2.3674
hfCIs0 2.56818
hfCIs2 2.1075
hfCIo1 2.56776
hfCIo1.5 2.09451
hfCIo2 2.36505
hfCIo2.5 2.37654

9
HF_cc-pvtz/a0.dat
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@ -1,9 +0,0 @@
a1 2.30855
a2 2.35824
a3 2.3674
a5 2.56818
a6 2.1075
a8 2.56776
a9 2.09451
a10 2.36505
a11 2.37654

9
HF_cc-pvtz/aD.dat
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@ -1,9 +0,0 @@
RHF 2.30855 RHF 0.245499
hfCISD 2.35824 hfCISD 0.21357
hfCISDT 2.3674 hfCISDT 0.209258
hfCIs0 2.56818 hfCIs0 0.193594
hfCIs2 2.1075 hfCIs2 0.24977
hfCIo1 2.56776 hfCIo1 0.193548
hfCIo1.5 2.09451 hfCIo1.5 0.255514
hfCIo2 2.36505 hfCIo2 0.211413
hfCIo2.5 2.37654 hfCIo2.5 0.206641

0
HF_cc-pvtz/aD_FCI.dat
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16
HF_cc-pvtz/det.dat
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@ -1,16 +0,0 @@
FCI 15230028100
RHF 1
CIS 313
CISD 33541
CISDT 1493805
CISDTQ 12542115
CIs0 123410
CIs2 19375370
CIs4 568056230
CIo1 469
CIo1.5 6865
CIo2 73555
CIo2.5 1113919
CIo3 7479109
CIo3.5 56171701
CIo4 304194656

5
HF_cc-pvtz/det_CI.dat
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@ -1,5 +0,0 @@
0 1
1 313
2 33541
3 1493805
4 12542115

8
HF_cc-pvtz/det_CIo.dat
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@ -1,8 +0,0 @@
0 1
1 469
1.5 6865
2 73555
2.5 1113919
3 7479109
3.5 56171701
4 304194656

4
HF_cc-pvtz/det_CIs.dat
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@ -1,4 +0,0 @@
0 123410
2 19375370
4 568056230
6 5079432190

1
HF_cc-pvtz/det_FCI.dat
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@ -1 +0,0 @@
0 15230028100

10
HF_cc-pvtz/det_aD.dat
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@ -1,10 +0,0 @@
1 RHF 2.30855 RHF 0.245499
313 hfCIS 2.30855 hfCIS 0.245499
33541 hfCISD 2.35824 hfCISD 0.21357
1493805 hfCISDT 2.3674 hfCISDT 0.209258
123410 hfCIs0 2.56818 hfCIs0 0.193594
19375370 hfCIs2 2.1075 hfCIs2 0.24977
469 hfCIo1 2.56776 hfCIo1 0.193548
6865 hfCIo1.5 2.09451 hfCIo1.5 0.255514
73555 hfCIo2 2.36505 hfCIo2 0.211413
1113919 hfCIo2.5 2.37654 hfCIo2.5 0.206641

4
HF_cc-pvtz/det_aD_CI.dat
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@ -1,4 +0,0 @@
1 0 2.30855 0 0.245499
313 1 2.30855 1 0.245499
33541 2 2.35824 2 0.21357
1493805 3 2.3674 3 0.209258

5
HF_cc-pvtz/det_aD_CIo.dat
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@ -1,5 +0,0 @@
1 0 2.30855 0 0.245499
469 1 2.56776 1 0.193548
6865 1.5 2.09451 1.5 0.255514
73555 2 2.36505 2 0.211413
1113919 2.5 2.37654 2.5 0.206641

2
HF_cc-pvtz/det_aD_CIs.dat
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@ -1,2 +0,0 @@
123410 0 2.56818 0 0.193594
19375370 2 2.1075 2 0.24977

0
HF_cc-pvtz/det_aD_FCI.dat
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1
HF_cc-pvtz/det_aD_ooCI.dat
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@ -1 +0,0 @@
1 0 2.30855 0 0.245499

1
HF_cc-pvtz/det_aD_ooCIo.dat
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@ -1 +0,0 @@
1 0 2.30855 0 0.245499

0
HF_cc-pvtz/det_aD_ooCIs.dat
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10
HF_cc-pvtz/det_xe.dat
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@ -1,10 +0,0 @@
1 RHF 0.898387 RHF 0.245499
313 hfCIS 0.898387 hfCIS 0.245499
33541 hfCISD 0.912489 hfCISD 0.21357
1493805 hfCISDT 0.914053 hfCISDT 0.209258
123410 hfCIs0 0.9021 hfCIs0 0.193594
19375370 hfCIs2 0.916055 hfCIs2 0.24977
469 hfCIo1 0.902105 hfCIo1 0.193548
6865 hfCIo1.5 0.915066 hfCIo1.5 0.255514
73555 hfCIo2 0.912931 hfCIo2 0.211413
1113919 hfCIo2.5 0.914352 hfCIo2.5 0.206641

4
HF_cc-pvtz/det_xe_CI.dat
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@ -1,4 +0,0 @@
1 0 0.898387 0 0.245499
313 1 0.898387 1 0.245499
33541 2 0.912489 2 0.21357
1493805 3 0.914053 3 0.209258

5
HF_cc-pvtz/det_xe_CIo.dat
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@ -1,5 +0,0 @@
1 0 0.898387 0 0.245499
469 1 0.902105 1 0.193548
6865 1.5 0.915066 1.5 0.255514
73555 2 0.912931 2 0.211413
1113919 2.5 0.914352 2.5 0.206641

2
HF_cc-pvtz/det_xe_CIs.dat
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@ -1,2 +0,0 @@
123410 0 0.9021 0 0.193594
19375370 2 0.916055 2 0.24977

0
HF_cc-pvtz/det_xe_FCI.dat
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1
HF_cc-pvtz/det_xe_ooCI.dat
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@ -1 +0,0 @@
1 0 0.898387 0 0.245499

1
HF_cc-pvtz/det_xe_ooCIo.dat
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@ -1 +0,0 @@
1 0 0.898387 0 0.245499

0
HF_cc-pvtz/det_xe_ooCIs.dat
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9
HF_cc-pvtz/table.dat
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@ -1,9 +0,0 @@
1
0 312
156 6396 26676
0 35568 693576 731120
4446 346788 4939506 20288580 5757570
0 658008 24346296 164502000
36556 4057716 75012912
0 2632032
118441

10
HF_cc-pvtz/xe.dat
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@ -1,10 +0,0 @@
RHF 0.898387
hfCIS 0.898387
hfCISD 0.912489
hfCISDT 0.914053
hfCIs0 0.9021
hfCIs2 0.916055
hfCIo1 0.902105
hfCIo1.5 0.915066
hfCIo2 0.912931
hfCIo2.5 0.914352

9
HF_cc-pvtz/xe0.dat
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@ -1,9 +0,0 @@
xe1 0.898387
xe2 0.912489
xe3 0.914053
xe5 0.9021
xe6 0.916055
xe8 0.902105
xe9 0.915066
xe10 0.912931
xe11 0.914352

BIN
Manuscript/table_CIo.pdf
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Binary file not shown.