PTEROSOR/QuAcK
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431eab634d
QuAcK/input/basis

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saving eDFT
2020-05-05 16:45:10 +02:00
1 14
Three-state extension and MOM
2020-04-26 23:17:27 +02:00
S 3
saving eDFT
2020-05-05 16:45:10 +02:00
1 82.6400000 0.0020060
2 12.4100000 0.0153430
3 2.8240000 0.0755790
GIC functional working
2020-04-06 23:34:49 +02:00
S 1
saving eDFT
2020-05-05 16:45:10 +02:00
1 0.7977000 1.0000000
Done with 3st ensemble
2020-04-27 23:04:00 +02:00
S 1
saving eDFT
2020-05-05 16:45:10 +02:00
1 0.2581000 1.0000000
S 1
1 0.0898900 1.0000000
S 1
1 0.0236300 1.0000000
P 1
1 2.2920000 1.0000000
P 1
1 0.8380000 1.0000000
Done with 3st ensemble
2020-04-27 23:04:00 +02:00
P 1
saving eDFT
2020-05-05 16:45:10 +02:00
1 0.2920000 1.0000000
switch to eDFT
2020-04-26 16:07:45 +02:00
P 1
saving eDFT
2020-05-05 16:45:10 +02:00
1 0.0848000 1.0000000
D 1
1 2.0620000 1.0000000
D 1
1 0.6620000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 1.3970000 1.0000000
F 1
1 0.3600000 1.0000000
2 14
Three-state extension and MOM
2020-04-26 23:17:27 +02:00
S 3
saving eDFT
2020-05-05 16:45:10 +02:00
1 82.6400000 0.0020060
2 12.4100000 0.0153430
3 2.8240000 0.0755790
Three-state extension and MOM
2020-04-26 23:17:27 +02:00
S 1
saving eDFT
2020-05-05 16:45:10 +02:00
1 0.7977000 1.0000000
Done with 3st ensemble
2020-04-27 23:04:00 +02:00
S 1
saving eDFT
2020-05-05 16:45:10 +02:00
1 0.2581000 1.0000000
S 1
1 0.0898900 1.0000000
S 1
1 0.0236300 1.0000000
P 1
1 2.2920000 1.0000000
P 1
1 0.8380000 1.0000000
Done with 3st ensemble
2020-04-27 23:04:00 +02:00
P 1
saving eDFT
2020-05-05 16:45:10 +02:00
1 0.2920000 1.0000000
bug print
2020-04-13 23:05:19 +02:00
P 1
saving eDFT
2020-05-05 16:45:10 +02:00
1 0.0848000 1.0000000
D 1
1 2.0620000 1.0000000
D 1
1 0.6620000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 1.3970000 1.0000000
F 1
1 0.3600000 1.0000000
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