Difference between revisions of "Known Bugs"
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The distributed overlap integrals differ in all cases by 1% or less. |
The distributed overlap integrals differ in all cases by 1% or less. |
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--[[User:am592|alston]] 19:16, 30 October 2008 (GMT) |
--[[User:am592|alston]] 19:16, 30 October 2008 (GMT) |
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| + | FIXED. It was a normalization problem. Now the differences are about 0.01%. These are negligible. --[[User:am592|alston]] 14:23, 4 November 2008 (GMT) |
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Revision as of 14:23, 4 November 2008
- subroutine compare_geometries
This subroutine is quite primitive and limited in capability. Because of this, there are cases where it fails. Some are:
- If the molecule distorts, all that will be reported is same=F and translation=F. Currently, this is taken to mean the molecule has been rotated, which would be false.
- For a diatomic molecule with a centre of symmetry, a rotation about the symmetry axis will result in same=F and translated=T (because the sites are translated by equal distances). This is false.
--alston 16:29, 19 October 2008 (BST)
- Differences in results with and without rotation of integrals
I have noticed that OVERLAP integrals (water dimer vtz/vtz) calculated by rotation of integrals (REDO-DF-ON-ROTATION false) differ by about 1% or less from integrals calculated by repeating the density-fitting.
The differences in the total overlap seem to vanish if the molecules are not translated. So does that mean that the integrals calculated in CamCASP are not translationally invariant?
The distributed overlap integrals differ in all cases by 1% or less. --alston 19:16, 30 October 2008 (GMT)
FIXED. It was a normalization problem. Now the differences are about 0.01%. These are negligible. --alston 14:23, 4 November 2008 (GMT)