diff --git a/pkgs/development/python-modules/pyscf/default.nix b/pkgs/development/python-modules/pyscf/default.nix
new file mode 100644
index 000000000000..0af38e3f8bea
--- /dev/null
+++ b/pkgs/development/python-modules/pyscf/default.nix
@@ -0,0 +1,41 @@
+{ buildPythonPackage, lib, fetchFromGitHub, libcint, libxc, xcfun, blas
+, numpy, scipy, h5py
+}:
+
+buildPythonPackage rec {
+  pname = "pyscf";
+  version = "1.7.6.post1";
+
+  src = fetchFromGitHub {
+    owner = "pyscf";
+    repo = pname;
+    rev = "f6c9c6654dd9609c5e467a1edd5c2c076f793acc";
+    sha256  = "0xbwkjxxysfpqz72qn6n4a0zr2h6sprbcal8j7kzymh7swjy117w";
+  };
+
+  buildInputs = [
+    libcint
+    libxc
+    xcfun
+    blas
+  ];
+
+  propagatedBuildInputs = [
+    numpy
+    scipy
+    h5py
+  ];
+
+  PYSCF_INC_DIR="${libcint}:${libxc}:${xcfun}";
+
+  doCheck = false;
+  pythonImportsCheck = [ "pyscf" ];
+
+  meta = with lib; {
+    description = "Python-based simulations of chemistry framework";
+    homepage = "https://github.com/pyscf/pyscf";
+    license = licenses.asl20;
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index 03ef966d2d5f..36f66eb3affd 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -6461,6 +6461,8 @@ in {
     inherit (pkgs.darwin.apple_sdk.frameworks) PCSC;
   };
 
+  pyscf = callPackage ../development/python-modules/pyscf { };
+
   pyschedule = callPackage ../development/python-modules/pyschedule { };
 
   pyscreenshot = callPackage ../development/python-modules/pyscreenshot { };