PTEROSOR/QuAcK
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QuAcK/input/weight

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scaling of N-centered
2020-09-29 09:43:01 +02:00
1 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
non dTDA
2020-06-01 11:35:17 +02:00
S 1
scaling of N-centered
2020-09-29 09:43:01 +02:00
1 0.1220000 1.0000000
correction of EA sign and added Fundamental Gap in the print
2020-07-09 10:44:19 +02:00
P 1
scaling of N-centered
2020-09-29 09:43:01 +02:00
1 0.7270000 1.0000000
2 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
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