Merge pull request #1 from grimme-lab/q-vSZP_v2

q-vSZP refresh January 2024
grimme-lab · Feb 12, 2024 · 2dfebdc · 2dfebdc
2 parents b666fea + 1597252
commit 2dfebdc
Show file tree

Hide file tree

Showing 4 changed files with 2,374 additions and 7 deletions.
diff --git a/app/main.f90 b/app/main.f90
@@ -288,7 +288,7 @@ program main
    endif
 
    call calcrab(mol,distvec)
-   call ncoord_basq(mol,distvec,-4.00_wp,cn)
+   call ncoord_basq(mol,distvec,-3.75_wp,cn)
    if (dummy) then
       call calcrab(molshort,distvec_short)
       call ncoord_basq(molshort,distvec_short,-4.00_wp,cn_short)