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Last change
on this file since fe02bf was 6531a7, checked in by Frederik Heber <heber@…>, 11 years ago |
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Split regression test on analysing long range results into OBC and PBC type.
- TESTFIX: Exchanged OBC long range results file, too, as mpqc and calculated
substantially changed.. and makes more sense now, e.g. mixed contribution now
has opposite sign w.r.t to nuclei and electron parts.
- this is preparatory for upcoming change to level 1 summation.
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-
Property mode
set to
100644
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File size:
633 bytes
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| 1 | level energy_total energy_nuclear_repulsion energy_electron_coulomb energy_electron_exchange energy_correlation energy_overlap energy_kinetic energy_hcore
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| 2 | 1 -241.082295 80.6087734 195.689159 -39.38677329 0 30 241.2537987 -719.2472529
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| 3 | 2 -235.2606163 158.0468746 270.055141 -36.08957907 0 25 235.691593 -862.9646458
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| 4 | 3 -235.2680429 204.9927313 316.9984475 -36.08570306 0 25 235.702482 -956.8760007
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| 5 | 4 -235.2665144 228.711342 340.7594654 -36.0885165 0 25 235.7117985 -1004.360604
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| 6 | 5 -235.266338 241.371981 353.4305227 -36.0888774 0 25 235.7136882 -1029.693652
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| 7 | 6 -235.2663343 246.4308225 358.49334 -36.08884479 0 25 235.713895 -1039.815547
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