diff --git a/science/Makefile b/science/Makefile
index 4d7200d9d13ba..98ca59dbb9db8 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -190,6 +190,7 @@
     SUBDIR += openkim
     SUBDIR += openkim-models
     SUBDIR += openmc
+    SUBDIR += openmolcas
     SUBDIR += openmx
     SUBDIR += opensim-core
     SUBDIR += opensph
diff --git a/science/openmolcas/Makefile b/science/openmolcas/Makefile
new file mode 100644
index 0000000000000..6c0b062fc8ee1
--- /dev/null
+++ b/science/openmolcas/Makefile
@@ -0,0 +1,48 @@
+PORTNAME=	openmolcas
+DISTVERSION=	22.02
+CATEGORIES=	science # chemistry
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Quantum chemistry software package
+
+LICENSE=	LGPL21
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+BUILD_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR}
+LIB_DEPENDS=	libhdf5.so:science/hdf5 \
+		libsz.so:science/szip \
+		libxc.so:science/libxc
+
+USES=		cmake fortran python shebangfix
+USE_GCC=	yes # see https://gitlab.com/Molcas/OpenMolcas/-/issues/351
+
+USE_GITLAB=	yes
+GL_ACCOUNT=	Molcas
+GL_PROJECT=	OpenMolcas
+GL_COMMIT=	f8df69cf87b241a15ebc82d72a8f9a031a385dd4
+
+USE_GITHUB=	nodefault
+GH_TUPLE=	Reference-LAPACK:lapack:aa631b4b:lapack/External/lapack \
+		libwfa:libwfa:bbe3392a:libwfa/External/libwfa
+
+SHEBANG_FILES=	sbin/help_doc sbin/help_func sbin/help_basis sbin/setup sbin/verify sbin/version
+
+CMAKE_ARGS=	-DEXTERNAL_LIBXC:STRING=${LOCALBASE} \
+		-DFREEBSD_PYTHON_VER:STRING=${PYTHON_VER}
+#CMAKE_ON=	# for EFPLIB, MSYM see https://gitlab.com/Molcas/OpenMolcas/-/issues/350, for WFA - hdf5 needs updating
+CMAKE_OFF=	BUILD_TESTING
+
+CMAKE_INSTALL_PREFIX=	${DATADIR} # installed into DATADIR because it doesn't respect UNIX file path conventions, see https://gitlab.com/Molcas/OpenMolcas/-/issues/352
+
+BINARY_ALIAS=	cpp=${CPP} # cpp is called from cmake scripts
+
+post-install:
+	# remove unused static libraries, see https://gitlab.com/Molcas/OpenMolcas/-/issues/354
+	@${RM} -r ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/lib
+	# remove unnecessary fines
+	@${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/CONTRIBUTORS.md
+	@${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/LICENSE
+	# remove empty doc directory
+	@${RMDIR} ${STAGEDIR}${DATADIR}/doc
+
+.include <bsd.port.mk>
diff --git a/science/openmolcas/distinfo b/science/openmolcas/distinfo
new file mode 100644
index 0000000000000..962f32203d225
--- /dev/null
+++ b/science/openmolcas/distinfo
@@ -0,0 +1,7 @@
+TIMESTAMP = 1653368495
+SHA256 (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 04ddd43c8b1bed6447427e9dd2b4dd2ead7e2497d7a8fa5fea7f9b31f52117a2
+SIZE (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 7631245
+SHA256 (libwfa-libwfa-bbe3392a_GH0.tar.gz) = c130488370ab0df228e532c80223ded3d23d80f04d405c2912588cfcfa05d121
+SIZE (libwfa-libwfa-bbe3392a_GH0.tar.gz) = 192935
+SHA256 (Molcas-OpenMolcas-f8df69cf87b241a15ebc82d72a8f9a031a385dd4_GL0.tar.gz) = 862ab4e5a76955e67af870c7c1b4344c250784299c5c0363c425a722671a892a
+SIZE (Molcas-OpenMolcas-f8df69cf87b241a15ebc82d72a8f9a031a385dd4_GL0.tar.gz) = 38439145
diff --git a/science/openmolcas/files/patch-CMakeLists.txt b/science/openmolcas/files/patch-CMakeLists.txt
new file mode 100644
index 0000000000000..5fff45b0e5f22
--- /dev/null
+++ b/science/openmolcas/files/patch-CMakeLists.txt
@@ -0,0 +1,11 @@
+--- CMakeLists.txt.orig	2022-05-24 05:51:48 UTC
++++ CMakeLists.txt
+@@ -48,7 +48,7 @@ find_program (GIT "git")
+ find_program (PERL "perl")
+ mark_as_advanced (FORCE GIT PERL)
+ 
+-FIND_PACKAGE (Python COMPONENTS Interpreter)
++FIND_PACKAGE (Python ${FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter)
+ 
+ ################################################################################
+ #                                                                              #
diff --git a/science/openmolcas/files/patch-src_mma__util_cgetshmem.c b/science/openmolcas/files/patch-src_mma__util_cgetshmem.c
new file mode 100644
index 0000000000000..3044e1ea52612
--- /dev/null
+++ b/science/openmolcas/files/patch-src_mma__util_cgetshmem.c
@@ -0,0 +1,11 @@
+--- src/mma_util/cgetshmem.c.orig	2022-05-24 05:38:26 UTC
++++ src/mma_util/cgetshmem.c
+@@ -134,6 +134,8 @@ INT add_shmentry(mstat *MM, mentry *tmp, char *path, I
+       shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL);
+ #elif _AIX_
+       shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_PIN);
++#elif __FreeBSD__
++      shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL);
+ #else
+       shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_LOCKED);
+ /*    shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_LOCKED|SHM_NORESERVE);*/
diff --git a/science/openmolcas/pkg-descr b/science/openmolcas/pkg-descr
new file mode 100644
index 0000000000000..3a31527b50978
--- /dev/null
+++ b/science/openmolcas/pkg-descr
@@ -0,0 +1,6 @@
+OpenMolcas is a quantum chemistry software package.
+
+The key feature of OpenMolcas is the multiconfigurational
+approach to the electronic structure.
+
+WWW: https://gitlab.com/Molcas/OpenMolcas
diff --git a/science/openmolcas/pkg-plist b/science/openmolcas/pkg-plist
new file mode 100644
index 0000000000000..3c439dfd8557b
--- /dev/null
+++ b/science/openmolcas/pkg-plist
@@ -0,0 +1,214 @@
+%%DATADIR%%/.molcashome
+%%DATADIR%%/.molcasversion
+%%DATADIR%%/basis_library/3-21G
+%%DATADIR%%/basis_library/4-31G
+%%DATADIR%%/basis_library/5-21G
+%%DATADIR%%/basis_library/6-311Gpp
+%%DATADIR%%/basis_library/6-31G
+%%DATADIR%%/basis_library/6-31Gpp
+%%DATADIR%%/basis_library/AHLRICHS_VDZ
+%%DATADIR%%/basis_library/AHLRICHS_VTZ
+%%DATADIR%%/basis_library/AIMP.README
+%%DATADIR%%/basis_library/ANO-DK3
+%%DATADIR%%/basis_library/ANO-L
+%%DATADIR%%/basis_library/ANO-ORCA
+%%DATADIR%%/basis_library/ANO-R
+%%DATADIR%%/basis_library/ANO-RCC
+%%DATADIR%%/basis_library/ANO-RCC.README
+%%DATADIR%%/basis_library/ANO-S
+%%DATADIR%%/basis_library/ANO-XS
+%%DATADIR%%/basis_library/AUG-CC-PV5Z
+%%DATADIR%%/basis_library/AUG-CC-PV6Z
+%%DATADIR%%/basis_library/AUG-CC-PVDZ
+%%DATADIR%%/basis_library/AUG-CC-PVQZ
+%%DATADIR%%/basis_library/AUG-CC-PVTZ
+%%DATADIR%%/basis_library/AUG-PC-0
+%%DATADIR%%/basis_library/AUG-PC-1
+%%DATADIR%%/basis_library/AUG-PC-2
+%%DATADIR%%/basis_library/AUG-PC-3
+%%DATADIR%%/basis_library/AUG-PC-4
+%%DATADIR%%/basis_library/CC-PV5Z
+%%DATADIR%%/basis_library/CC-PV5Z-DK
+%%DATADIR%%/basis_library/CC-PVDZ
+%%DATADIR%%/basis_library/CC-PVDZ-DK
+%%DATADIR%%/basis_library/CC-PVQZ
+%%DATADIR%%/basis_library/CC-PVQZ-DK
+%%DATADIR%%/basis_library/CC-PVTZ
+%%DATADIR%%/basis_library/CC-PVTZ-DK
+%%DATADIR%%/basis_library/CC-PWCV5Z-DK
+%%DATADIR%%/basis_library/CC-PWCVQZ-DK
+%%DATADIR%%/basis_library/CC-PWCVTZ-DK
+%%DATADIR%%/basis_library/CG-AIMP
+%%DATADIR%%/basis_library/DEF-SV-P
+%%DATADIR%%/basis_library/DEF-SVP
+%%DATADIR%%/basis_library/DEF-TZVP
+%%DATADIR%%/basis_library/DEF2-SVP
+%%DATADIR%%/basis_library/DEF2-TZVP
+%%DATADIR%%/basis_library/DEF2-TZVPP
+%%DATADIR%%/basis_library/EMB-AIMP
+%%DATADIR%%/basis_library/JGAUSS-DZP
+%%DATADIR%%/basis_library/LANL2DZ
+%%DATADIR%%/basis_library/LANL2DZ_NL
+%%DATADIR%%/basis_library/MCP-AQZP
+%%DATADIR%%/basis_library/MCP-ATZP
+%%DATADIR%%/basis_library/MCP-DZP
+%%DATADIR%%/basis_library/MCP-QZP
+%%DATADIR%%/basis_library/MCP-TZP
+%%DATADIR%%/basis_library/MUONIC
+%%DATADIR%%/basis_library/NP-AIMP
+%%DATADIR%%/basis_library/NR-AIMP
+%%DATADIR%%/basis_library/PC-0
+%%DATADIR%%/basis_library/PC-1
+%%DATADIR%%/basis_library/PC-2
+%%DATADIR%%/basis_library/PC-3
+%%DATADIR%%/basis_library/PC-4
+%%DATADIR%%/basis_library/QRPLIB
+%%DATADIR%%/basis_library/RAF-R
+%%DATADIR%%/basis_library/RYDBERG
+%%DATADIR%%/basis_library/SADLEJ_PVTZ
+%%DATADIR%%/basis_library/SARC2-QZVP-DKH2
+%%DATADIR%%/basis_library/STO-3G
+%%DATADIR%%/basis_library/STUTTGART
+%%DATADIR%%/basis_library/STUTTGART_NL
+%%DATADIR%%/basis_library/basis.tbl
+%%DATADIR%%/basis_library/basistype.tbl
+%%DATADIR%%/basis_library/c_Basis/DEF-SV-P
+%%DATADIR%%/basis_library/c_Basis/DEF-SVP
+%%DATADIR%%/basis_library/c_Basis/DEF-TZVP
+%%DATADIR%%/basis_library/c_Basis/basis.tbl
+%%DATADIR%%/basis_library/c_Basis/basistype.tbl
+%%DATADIR%%/basis_library/c_Basis/trans.tbl
+%%DATADIR%%/basis_library/j_Basis/DEF-SV-P
+%%DATADIR%%/basis_library/j_Basis/DEF-SVP
+%%DATADIR%%/basis_library/j_Basis/DEF-TZVP
+%%DATADIR%%/basis_library/j_Basis/basis.tbl
+%%DATADIR%%/basis_library/j_Basis/basistype.tbl
+%%DATADIR%%/basis_library/j_Basis/trans.tbl
+%%DATADIR%%/basis_library/jk_Basis/CC-PVTZ
+%%DATADIR%%/basis_library/jk_Basis/DEF-SV-P
+%%DATADIR%%/basis_library/jk_Basis/DEF-SVP
+%%DATADIR%%/basis_library/jk_Basis/basis.tbl
+%%DATADIR%%/basis_library/jk_Basis/basistype.tbl
+%%DATADIR%%/basis_library/jk_Basis/trans.tbl
+%%DATADIR%%/basis_library/trans.tbl
+%%DATADIR%%/bin/alaska.exe
+%%DATADIR%%/bin/averd.exe
+%%DATADIR%%/bin/caspt2.exe
+%%DATADIR%%/bin/casvb.exe
+%%DATADIR%%/bin/ccsdt.exe
+%%DATADIR%%/bin/chcc.exe
+%%DATADIR%%/bin/cht3.exe
+%%DATADIR%%/bin/cpf.exe
+%%DATADIR%%/bin/dynamix.exe
+%%DATADIR%%/bin/espf.exe
+%%DATADIR%%/bin/expbas.exe
+%%DATADIR%%/bin/extf.exe
+%%DATADIR%%/bin/false.exe
+%%DATADIR%%/bin/ffpt.exe
+%%DATADIR%%/bin/gateway.exe
+%%DATADIR%%/bin/genano.exe
+%%DATADIR%%/bin/grid_it.exe
+%%DATADIR%%/bin/guessorb.exe
+%%DATADIR%%/bin/guga.exe
+%%DATADIR%%/bin/gugaci.exe
+%%DATADIR%%/bin/gugadrt.exe
+%%DATADIR%%/bin/last_energy.exe
+%%DATADIR%%/bin/localisation.exe
+%%DATADIR%%/bin/loprop.exe
+%%DATADIR%%/bin/mbpt2.exe
+%%DATADIR%%/bin/mckinley.exe
+%%DATADIR%%/bin/mclr.exe
+%%DATADIR%%/bin/mcpdft.exe
+%%DATADIR%%/bin/motra.exe
+%%DATADIR%%/bin/mpprop.exe
+%%DATADIR%%/bin/mrci.exe
+%%DATADIR%%/bin/mula.exe
+%%DATADIR%%/bin/numerical_gradient.exe
+%%DATADIR%%/bin/parnell.exe
+%%DATADIR%%/bin/poly_aniso.exe
+%%DATADIR%%/bin/qmstat.exe
+%%DATADIR%%/bin/quater.exe
+%%DATADIR%%/bin/rasscf.exe
+%%DATADIR%%/bin/rassi.exe
+%%DATADIR%%/bin/rhodyn.exe
+%%DATADIR%%/bin/rpa.exe
+%%DATADIR%%/bin/scf.exe
+%%DATADIR%%/bin/seward.exe
+%%DATADIR%%/bin/single_aniso.exe
+%%DATADIR%%/bin/slapaf.exe
+%%DATADIR%%/bin/surfacehop.exe
+%%DATADIR%%/bin/vibrot.exe
+%%DATADIR%%/data/MolGUI.prgm
+%%DATADIR%%/data/abdata
+%%DATADIR%%/data/alaska.prgm
+%%DATADIR%%/data/averd.prgm
+%%DATADIR%%/data/banner.txt
+%%DATADIR%%/data/caspt2.prgm
+%%DATADIR%%/data/casvb.prgm
+%%DATADIR%%/data/ccsdt.prgm
+%%DATADIR%%/data/chcc.prgm
+%%DATADIR%%/data/check.prgm
+%%DATADIR%%/data/cht3.prgm
+%%DATADIR%%/data/cpf.prgm
+%%DATADIR%%/data/dmrgscf.prgm
+%%DATADIR%%/data/dynamix.prgm
+%%DATADIR%%/data/espf.prgm
+%%DATADIR%%/data/expbas.prgm
+%%DATADIR%%/data/extf.prgm
+%%DATADIR%%/data/false.prgm
+%%DATADIR%%/data/ffpt.prgm
+%%DATADIR%%/data/functionals.txt
+%%DATADIR%%/data/gateway.prgm
+%%DATADIR%%/data/genano.prgm
+%%DATADIR%%/data/global.prgm
+%%DATADIR%%/data/grid_it.prgm
+%%DATADIR%%/data/guessorb.prgm
+%%DATADIR%%/data/guga.prgm
+%%DATADIR%%/data/gugaci.prgm
+%%DATADIR%%/data/gugadrt.prgm
+%%DATADIR%%/data/info.txt
+%%DATADIR%%/data/inporb_files.prgm
+%%DATADIR%%/data/inputs.tpl
+%%DATADIR%%/data/isotope_data.txt
+%%DATADIR%%/data/keyword.db
+%%DATADIR%%/data/keyword.xml
+%%DATADIR%%/data/landing.txt
+%%DATADIR%%/data/last_energy.prgm
+%%DATADIR%%/data/localisation.prgm
+%%DATADIR%%/data/loprop.prgm
+%%DATADIR%%/data/mbpt2.prgm
+%%DATADIR%%/data/mckinley.prgm
+%%DATADIR%%/data/mclr.prgm
+%%DATADIR%%/data/mcpdft.prgm
+%%DATADIR%%/data/modalias.txt
+%%DATADIR%%/data/motra.prgm
+%%DATADIR%%/data/mpprop.prgm
+%%DATADIR%%/data/mpssi.prgm
+%%DATADIR%%/data/mrci.prgm
+%%DATADIR%%/data/mula.prgm
+%%DATADIR%%/data/nevpt2.prgm
+%%DATADIR%%/data/numerical_gradient.prgm
+%%DATADIR%%/data/poly_aniso.prgm
+%%DATADIR%%/data/qmstat.prgm
+%%DATADIR%%/data/quater.prgm
+%%DATADIR%%/data/rasscf.prgm
+%%DATADIR%%/data/rassi.prgm
+%%DATADIR%%/data/rcodes.txt
+%%DATADIR%%/data/rhodyn.prgm
+%%DATADIR%%/data/rpa.prgm
+%%DATADIR%%/data/rysrw
+%%DATADIR%%/data/scf.prgm
+%%DATADIR%%/data/seward.prgm
+%%DATADIR%%/data/single_aniso.prgm
+%%DATADIR%%/data/slapaf.prgm
+%%DATADIR%%/data/surfacehop.prgm
+%%DATADIR%%/data/symmetrize.prgm
+%%DATADIR%%/data/vibrot.prgm
+%%DATADIR%%/data/wfa.prgm
+%%DATADIR%%/molcas.rte
+%%DATADIR%%/pymolcas
+%%DATADIR%%/sbin/help_basis
+%%DATADIR%%/sbin/help_doc
+%%DATADIR%%/sbin/help_func
+%%DATADIR%%/sbin/setup
+%%DATADIR%%/sbin/version