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PCEM Conversion (#720)
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There was an error for the conversion of point charge coordinates in external embedding. The Orca flag was wrongly set to "true" without an "interface=orca" command. This lead to deviations between point charge gradients calculated with the xTB binaries and our test suite. 
This will fix this. Will also close Issue #683 and PRs #718 and #719.
MtoLStoN authored Nov 17, 2022
1 parent 36202cd commit cb55e0e
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/setparam.f90
Original file line number Diff line number Diff line change
@@ -357,7 +357,7 @@ module xtb_setparam
! pcharge input file
character(len=:),allocatable :: pcem_file
character(len=:),allocatable :: pcem_grad
logical :: pcem_orca = .true.
logical :: pcem_orca = .false.
! controls which interactions included in the Fockian depend on the
! external point charges
logical :: pcem_l_es = .true.

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