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Last change
on this file since 108d38 was 108d38, checked in by Frederik Heber <heber@…>, 16 years ago |
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BUGFIX: molecule::DetermineCenterOfAll() was broken for single atom.
- in case of single atom center would be (nan, nan, nan) due to wrong list treatment.
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-
Property mode
set to
100644
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File size:
366 bytes
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| 1 | % Created by MoleCuilder
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| 2 | mpqc: (
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| 3 | savestate = no
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| 4 | do_gradient = yes
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| 5 | mole<MBPT2>: (
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| 6 | maxiter = 200
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| 7 | basis = $:basis
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| 8 | molecule = $:molecule
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| 9 | reference<CLHF>: (
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| 10 | basis = $:basis
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| 11 | molecule = $:molecule
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| 12 | )
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| 13 | )
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| 14 | )
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| 15 | molecule<Molecule>: (
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| 16 | unit = angstrom
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| 17 | { atoms geometry } = {
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| 18 | H [ 0 0 0 ]
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| 19 | }
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| 20 | )
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| 21 | basis<GaussianBasisSet>: (
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| 22 | name = "3-21G"
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| 23 | molecule = $:molecule
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| 24 | )
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