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ORCA: add CASSCF relaxed scan #211

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Merged
merged 2 commits into from
May 2, 2025
Merged

ORCA: add CASSCF relaxed scan #211

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b6e7e53
ORCA: add CASSCF relaxed scan
berquist May 2, 2025
4a8a1ec
ORCA: add CASSCF on beryllium atom for most program versions
berquist May 2, 2025
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7 changes: 7 additions & 0 deletions ORCA/.gitignore
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Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
*.property.txt
*.gbw
*.densities
*.densitiesinfo
*.prop
*_property.txt
*.bibtex
10 changes: 10 additions & 0 deletions ORCA/ORCA3.0/casscf_beryllium_atom_nosym.in
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Original file line number Diff line number Diff line change
@@ -0,0 +1,10 @@
! def2-qzvpp verytightscf noautostart nousesym

%casscf
nel 2
norb 4
end

* xyz 0 1
Be 0 0 0
*
939 changes: 939 additions & 0 deletions ORCA/ORCA3.0/casscf_beryllium_atom_nosym.out
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10 changes: 10 additions & 0 deletions ORCA/ORCA3.0/casscf_beryllium_atom_sym.in
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Original file line number Diff line number Diff line change
@@ -0,0 +1,10 @@
! def2-qzvpp verytightscf noautostart usesym

%casscf
nel 2
norb 4
end

* xyz 0 1
Be 0 0 0
*
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