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Jonas Eichhorn
turboWrap
Merge requests
!3
Improved pipeline
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Merged
Improved pipeline
imporvePipeline
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main
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13
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2
Merged
Jonas Eichhorn
requested to merge
imporvePipeline
into
main
2 years ago
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13
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0
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2
Expand
Solved
#6 (closed)
.
Use previous HS/BS-Computations as initial guess for following SCF computations.
Save the geometry as xyz file.
Create geometry trajectory.
Check scfconv and scfdamp for broken symmetry computations.
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