diff --git a/pkgs/development/libraries/libcint/default.nix b/pkgs/development/libraries/libcint/default.nix
index 1ff5eb338a9e..177189f765a2 100644
--- a/pkgs/development/libraries/libcint/default.nix
+++ b/pkgs/development/libraries/libcint/default.nix
@@ -9,13 +9,13 @@
 
 stdenv.mkDerivation rec {
   pname = "libcint";
-  version = "4.4.6";
+  version = "5.1.6";
 
   src = fetchFromGitHub {
     owner = "sunqm";
     repo = "libcint";
     rev = "v${version}";
-    sha256 = "sha256-eWUuORMZs6Bl/zFGYZkpgNAgJPIei+k0cQoWl+v+zxo=";
+    hash = "sha256-vhi/VzT/WmkfWi+hliN60o7eT+XgDr7T/k8DG3N1moc=";
   };
 
   nativeBuildInputs = [ cmake ];
diff --git a/pkgs/development/libraries/libxc/default.nix b/pkgs/development/libraries/libxc/default.nix
index 8fa003ed7741..3d7021bf35a8 100644
--- a/pkgs/development/libraries/libxc/default.nix
+++ b/pkgs/development/libraries/libxc/default.nix
@@ -8,7 +8,7 @@ stdenv.mkDerivation rec {
     owner = "libxc";
     repo = "libxc";
     rev = version;
-    sha256 = "sha256-PuLpwhyyht+kkPUTrJTH+VTY5WuOhi2mIUDrFqubF+w=";
+    hash = "sha256-PuLpwhyyht+kkPUTrJTH+VTY5WuOhi2mIUDrFqubF+w=";
   };
 
   nativeBuildInputs = [ perl cmake gfortran ];
diff --git a/pkgs/development/python-modules/pyscf/default.nix b/pkgs/development/python-modules/pyscf/default.nix
index 5b2f3941b2b4..c82bf2504860 100644
--- a/pkgs/development/python-modules/pyscf/default.nix
+++ b/pkgs/development/python-modules/pyscf/default.nix
@@ -16,13 +16,13 @@
 
 buildPythonPackage rec {
   pname = "pyscf";
-  version = "2.0.1";
+  version = "2.1.1";
 
   src = fetchFromGitHub {
     owner = "pyscf";
     repo = pname;
     rev = "v${version}";
-    sha256 = "sha256-nwnhaqSn/9WHBjUPaEabK4x23fJ83WwEYvz6aCcvsDw=";
+    hash = "sha256-KMxwyAK00Zc0i76zWTMznfXQCVCt+4HOH8SlwuOCORk=";
   };
 
   # setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.
@@ -74,6 +74,7 @@ buildPythonPackage rec {
       -e test_jk_hermi0 \
       -e test_j_kpts \
       -e test_k_kpts \
+      -e test_lda \
       -e high_cost \
       -e skip \
       -e call_in_background \