Candidate_v1.6.1
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Last change
on this file was d93d2c, checked in by Frederik Heber <heber@…>, 9 years ago |
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FIX: Long-range forces were not added onto atom's forces.
- this was with highest level forces obtained from fragmentation for the
short-range interactions but not for the long-range interactions.
- TESTS: added additional tests to Fragmentation AnalyseFragmentationResults
to compare long-range forces written to tremolo file in the same way as is
already done with short-range.
- TESTFIX: Needed to re-calculate all Fragment result files, did for
short-range and both long-range versions. Energies slightly changed and thus
also derived values.
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-
Property mode
set to
100644
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File size:
642 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 -241.0820098 80.53681227 195.6156923 -39.37747668 0 30 241.2208711 -719.0779089
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| 3 | 2 -235.2606528 158.0373687 270.0442448 -36.08954339 0 25 235.6915203 -862.9442432
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| 4 | 3 -235.2680592 204.9886902 316.9934344 -36.08571343 0 25 235.7024982 -956.8669686
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| 5 | 4 -235.2665164 228.710053 340.757752 -36.08851748 0 25 235.7117792 -1004.357583
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| 6 | 5 -235.2663385 241.3715141 353.4298895 -36.08887714 0 25 235.7136865 -1029.692551
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| 7 | 6 -235.2663343 246.4308225 358.49334 -36.08884479 0 25 235.713895 -1039.815547
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