From cb55e0e4437895012fd40587f268221cbb2f437d Mon Sep 17 00:00:00 2001
From: Marcel Stahn <70513124+MtoLStoN@users.noreply.github.com>
Date: Thu, 17 Nov 2022 17:17:14 +0100
Subject: [PATCH] PCEM Conversion (#720)

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.
---
 src/setparam.f90 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/setparam.f90 b/src/setparam.f90
index f8e19ccdf..becd19d26 100644
--- a/src/setparam.f90
+++ b/src/setparam.f90
@@ -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.