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The PSI3 suite of quantum chemical programs is designed for efficient,

Browse source 
high-accuracy calculations of properties of small to medium-sized molecules.
The package's current capabilities include a variety of Hartree-Fock,
coupled cluster, complete-active-space self-consistent-field,
and multi-reference configuration interaction models.
Molecular point-group symmetry is utilized throughout to maximize efficiency.
This commit is contained in:
Maho Nakata 2004-03-19 09:32:49 +00:00
parent 7f4a73e2e7
commit 416fa53bb8
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=104605
9 changed files with 687 additions and 0 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

1
science/Makefile
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@ -32,6 +32,7 @@
SUBDIR += oases
SUBDIR += openbabel
SUBDIR += p5-Chemistry-Elements
SUBDIR += psi3
SUBDIR += ruby-dcl
SUBDIR += ruby-dcl-gtk
SUBDIR += ruby-gphys

80
science/psi3/Makefile Normal file
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@ -0,0 +1,80 @@
# New ports collection makefile for: psi3
# Date created: March 17 2004
# Whom: NAKATA Maho <maho@FreeBSD.org>
#
# $FreeBSD$
#
PORTNAME= psi3
PORTVERSION= 3.2.0
CATEGORIES= science
MASTER_SITES= ${MASTER_SITE_LOCAL}
MASTER_SITE_SUBDIR= maho/psi3
# http://www.psicode.org/downloads.php
DISTNAME= psi-${PORTVERSION}
EXTRACT_SUFX= .tar.bz2
MAINTAINER= maho@FreeBSD.org
COMMENT= An electronic structure programs for high-accuracy computations
LIB_DEPENDS= atlas:${PORTSDIR}/math/atlas
USE_BZIP2= yes
GNU_CONFIGURE= yes
USE_GMAKE= yes
USE_REINPLACE= yes
USE_AUTOCONF_VER=257
CONFIGURE_ARGS= --with-cc=${CC} \
--with-cxx=${CXX} \
--with-fc=${FC} \
--with-lapack="-lalapack -lcblas" \
--with-blas="-lf77blas -latlas" \
--datadir=${PREFIX}/share/psi3 \
--with-libdirs="-L${LOCALBASE}/lib" \
--with-libs="-lcompat"
.if defined(WITH_OPTIMIZED_FLAGS)
FFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double
CFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double
CXXFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double -Wno-multichar
.if (${MACHINE_ARCH} == "i386")
FFLAGS+= -mfancy-math-387
CFLAGS+= -mfancy-math-387
CXXFLAGS+= -mfancy-math-387
.endif # i386
.endif
WRKSRC= ${WRKDIR}/${PORTNAME}
MAN1= ccenergy.1 cceom.1 cints.1 clag.1 cscf.1 dboc.1 detcas.1 \
detcasman.1 detci.1 geom.1 input.1 mocube.1 mp2.1 mp2r12.1 \
oeprop.1 optking.1 psi3.1 psiclean.1 stable.1 tocprint.1 transqt.1
pre-configure:
@${ECHO} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes."
@${REINPLACE_CMD} -e 's|%%TMPDOC%%|${WRKSRC}/tmpdoc|g ; \
s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g ; \
s|%%FFLAGS%%|${FFLAGS}|g ; \
s|%%CFLAGS%%|${CFLAGS}|g ; \
s|%%CXXFLAGS%%|${CXXFLAGS}|g ;' ${WRKSRC}/configure.in
@${REINPLACE_CMD} -e 's|%%PTHREAD_CFLAGS%%|${PTREAD_CFLAGS}|g ; \
s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g' ${WRKSRC}/src/bin/cints/Makefile.in
@${REINPLACE_CMD} -e 's|%%PTHREAD_CFLAGS%%|${PTREAD_CFLAGS}|g ; \
s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g' ${WRKSRC}/src/bin/detci/Makefile.in
MAKE_ENV+= SCRATCH=${WRKSRC}/tmp
do-build:
@(cd ${WRKSRC} ; ${SETENV} ${MAKE_ENV} ${GMAKE})
do-install:
@(cd ${WRKSRC} ; ${SETENV} ${MAKE_ENV} ${GMAKE} install)
.if !defined(NOPORTDOCS)
@${MKDIR} ${PREFIX}/share/doc/psi3
@${TAR} cf - -C ${WRKSRC}/tmpdoc/man . | ${TAR} xf - -C ${PREFIX}/man
@${TAR} cf - -C ${WRKSRC}/tmpdoc/html . | ${TAR} xf - -C ${PREFIX}/share/doc/psi3
@${TAR} cf - -C ${WRKSRC}/tmpdoc/txt . | ${TAR} xf - -C ${PREFIX}/share/doc/psi3
.endif
@${MKDIR} ${PREFIX}/share/examples/psi3
@${TAR} cf - -C ${WRKSRC}/tests . | ${TAR} xf - -C ${PREFIX}/share/examples/psi3
.include <bsd.port.mk>

2
science/psi3/distinfo Normal file
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@ -0,0 +1,2 @@
MD5 (psi-3.2.0.tar.bz2) = 76a495bc8e7bb6b70cb80440800ddc6d
SIZE (psi-3.2.0.tar.bz2) = 2052847

23
science/psi3/files/patch-configure.in Normal file
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@ -0,0 +1,23 @@
--- configure.in.orig Thu Jan 1 05:22:57 2004
+++ configure.in Fri Mar 19 17:15:40 2004
@@ -25,7 +25,7 @@
AC_PREFIX_DEFAULT(/usr/local/psi)
incdir=$includedir
-docdir='$(prefix)/doc'
+docdir='%%TMPDOC%%'
mandir='$(docdir)/man'
txtdir='$(docdir)/txt'
htmldir='$(docdir)/html'
@@ -506,6 +506,11 @@
fi
;;
esac
+# from ports
+FOPT="%%FFLAGS%%"
+COPT="%%CFLAGS%%"
+CXXOPT="%%CXXFLAGS%%"
+
AC_MSG_RESULT([C optimization flags: $COPT])
AC_MSG_RESULT([C++ optimization flags: $CXXOPT])

23
science/psi3/files/patch-src+bin+cints+Makefile.in Normal file
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@ -0,0 +1,23 @@
--- src/bin/cints/Makefile.in.old Thu Mar 18 22:20:26 2004
+++ src/bin/cints/Makefile.in Thu Mar 18 22:41:41 2004
@@ -92,17 +92,17 @@
#Need do remove -DAIX because I have a variable named AIX
CDEF_NOAIX = $(CDEF:-DAIX=)
-CFLAGS = $(CDBG) $(COPT) $(CDEF_NOAIX) $(COTH) $(CINC)
+CFLAGS = $(CDBG) $(COPT) $(CDEF_NOAIX) $(COTH) $(CINC) %%PTHREAD_CFLAGS%%
CINC += -I$(srcdir) $(DIRS:%=-I$(srcdir)/%)
CDEF += $(OPTIONS)
CXXDEF_NOAIX = $(CXXDEF:-DAIX=)
-CXXFLAGS = $(CXXDBG) $(CXXOPT) $(CXXDEF_NOAIX) $(CXXOTH) $(CXXINC)
+CXXFLAGS = $(CXXDBG) $(CXXOPT) $(CXXDEF_NOAIX) $(CXXOTH) $(CXXINC) %%PTHREAD_CFLAGS%%
CXXINC += -I$(srcdir) $(DIRS:%=-I$(srcdir)/%)
CXXDEF += $(OPTIONS)
LD = $(CXX)
-LDLIBS += $(BLAS) -lpthread
+LDLIBS += $(BLAS) %%PTHREAD_LIBS%%
PSILIBS = -lPSI_qt -lPSI_chkpt $(INTLIBS) -lPSI_iwl \
-lPSI_psio -lPSI_ciomr -lPSI_ipv1
ifeq ($(findstring CC,$(SUBDIRS)),CC)

13
science/psi3/files/patch-src+bin+detci+Makefile.in Normal file
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@ -0,0 +1,13 @@
--- src/bin/detci/Makefile.in.old Thu Mar 18 22:48:57 2004
+++ src/bin/detci/Makefile.in Thu Mar 18 22:50:12 2004
@@ -4,7 +4,9 @@
include ../MakeVars
LD = $(CXX)
-LDLIBS += $(BLAS) -lpthread
+LDLIBS += $(BLAS) %%PTHREAD_LIBS%%
+COPT += %%PTHREAD_CFLAGS%%
+CXXOPT += %%PTHREAD_CFLAGS%%
PSILIBS = libPSI_qt.a libPSI_chkpt.a libPSI_iwl.a libPSI_psio.a libPSI_ciomr.a \
libPSI_psio.a libPSI_ipv1.a

11
science/psi3/files/patch-src+util+tocprint+Makefile.in Normal file
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@ -0,0 +1,11 @@
--- src/util/tocprint/Makefile.in.org Fri Mar 19 17:32:31 2004
+++ src/util/tocprint/Makefile.in Fri Mar 19 17:33:46 2004
@@ -18,4 +18,4 @@
install_man:: tocprint.1
$(MKDIRS) $(mandir)/man1
- $(INSTALL_PROGRAM) $(srcdir)/tocprint.1 $(mandir)/man1
+ $(INSTALL_INCLUDE) $^ $(mandir)/man1

21
science/psi3/pkg-descr Normal file
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@ -0,0 +1,21 @@
The PSI3 suite of quantum chemical programs is designed for efficient,
high-accuracy calculations of properties of small to medium-sized molecules.
The package's current capabilities include a variety of Hartree-Fock,
coupled cluster, complete-active-space self-consistent-field, and
multi-reference configuration interaction models. Molecular point-group
symmetry is utilized throughout to maximize efficiency.
* Arbitrarily high angular momentum levels in integrals
and derivative integrals. (Up to k-type functions have been tested.)
* Coupled cluster methods including CCSD and CCSD(T) with
RHF, ROHF, UHF, and Brueckner orbitals.
* Determinant-based CI including CASSCF, RAS-CI, and Full CI.
* Multithreaded integral-direct SCF, MP2, and MP2-R12.
* Excited state methods: CIS, CIS(D), RPA, and EOM-CCSD.
* Analytic energy gradients for CCSD with RHF, ROHF, and UHF orbitals.
* Coupled cluster linear response methods for static and
dynamic polarizabilities and optical rotation.
* Diagonal Born-Oppenheimer correction (DBOC) for
RHF, ROHF, UHF, and CI wave functions.
WWW: http://www.psicode.org/

513
science/psi3/pkg-plist Normal file
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@ -0,0 +1,513 @@
bin/ccdensity
bin/ccenergy
bin/cceom
bin/cceom-d
bin/cchbar
bin/cclambda
bin/ccresponse
bin/ccsort
bin/cctriples
bin/cints
bin/cis
bin/clag
bin/cphf
bin/cscf
bin/dboc
bin/detcas
bin/detcasman
bin/detci
bin/extrema
bin/geom
bin/input
bin/localize
bin/mocube
bin/mp2
bin/mp2r12
bin/oeprop
bin/optking
bin/psi2molden
bin/psi3
bin/psiclean
bin/response
bin/stable
bin/tocprint
bin/transqt
include/ccfiles.h
include/chkpt_params.h
include/libbasis/basisset.h
include/libbasis/combinate.h
include/libbasis/gnorm.h
include/libbasis/osrecur.h
include/libbasis/overlap.h
include/libbasis/rotation.h
include/libbasis/shell.h
include/libchkpt/chkpt.h
include/libciomr/iomrparam.h
include/libciomr/libciomr.h
include/libderiv/libderiv.h
include/libdpd/dpd.h
include/libint/hrr_header.h
include/libint/libint.h
include/libint/vrr_header.h
include/libipv1/ip_alloc.gbl
include/libipv1/ip_cwk.gbl
include/libipv1/ip_data.gbl
include/libipv1/ip_error.gbl
include/libipv1/ip_error.h
include/libipv1/ip_global.h
include/libipv1/ip_karray.gbl
include/libipv1/ip_lib.h
include/libipv1/ip_print.gbl
include/libipv1/ip_read.gbl
include/libipv1/ip_types.h
include/libipv1/scan.gbl
include/libipv1/tmpl.h
include/libipv1/y.tab.gbl
include/libiwl/iwl.h
include/libpsio/psio.gbl
include/libpsio/psio.h
include/libqt/qt.h
include/libr12/libr12.h
include/masses.h
include/physconst.h
include/psifiles.h
include/psitypes.h
include/rgb.h
include/symmetry.h
include/vdw_radii.h
lib/libPSI_basis.a
lib/libPSI_chkpt.a
lib/libPSI_ciomr.a
lib/libPSI_deriv.a
lib/libPSI_dpd.a
lib/libPSI_int.a
lib/libPSI_ipv1.a
lib/libPSI_iwl.a
lib/libPSI_psio.a
lib/libPSI_qt.a
lib/libPSI_r12.a
@dirrm include/libr12
@dirrm include/libqt
@dirrm include/libpsio
@dirrm include/libiwl
@dirrm include/libipv1
@dirrm include/libint
@dirrm include/libdpd
@dirrm include/libderiv
@dirrm include/libciomr
@dirrm include/libchkpt
@dirrm include/libbasis
%%PORTDOCS%%share/psi3/pbasis.dat
%%PORTDOCS%%share/psi3/psi.dat
%%PORTDOCS%%share/doc/psi3/libpsio.html
%%PORTDOCS%%share/doc/psi3/libdpd.html
%%PORTDOCS%%share/doc/psi3/cints.html
%%PORTDOCS%%share/doc/psi3/CINTS/commandline.html
%%PORTDOCS%%share/doc/psi3/CINTS/compile.html
%%PORTDOCS%%share/doc/psi3/CINTS/description.html
%%PORTDOCS%%share/doc/psi3/CINTS/examples.html
%%PORTDOCS%%share/doc/psi3/CINTS/home.html
%%PORTDOCS%%share/doc/psi3/CINTS/keywords.html
%%PORTDOCS%%share/doc/psi3/CINTS/references.html
%%PORTDOCS%%share/doc/psi3/CINTS/toc.html
%%PORTDOCS%%share/doc/psi3/libqt.txt
%%PORTDOCS%%share/doc/psi3/libiwl.txt
%%PORTDOCS%%@dirrm share/doc/psi3/CINTS
%%PORTDOCS%%@dirrm share/doc/psi3
%%EXAMPLESDIR%%/MakeRules.in
%%EXAMPLESDIR%%/INDEX
%%EXAMPLESDIR%%/Basis_Tests/Benchmarks
%%EXAMPLESDIR%%/Basis_Tests/input.dat
%%EXAMPLESDIR%%/Basis_Tests/psi_test.pl
%%EXAMPLESDIR%%/Basis_Tests/standard.input
%%EXAMPLESDIR%%/MakeVars.in
%%EXAMPLESDIR%%/Makefile.in
%%EXAMPLESDIR%%/driver.test.pl
%%EXAMPLESDIR%%/psitest.pl
%%EXAMPLESDIR%%/runtest.pl.in
%%EXAMPLESDIR%%/casscf-sp/Makefile.in
%%EXAMPLESDIR%%/casscf-sp/casscf-sp.test.pl
%%EXAMPLESDIR%%/casscf-sp/file14.ref
%%EXAMPLESDIR%%/casscf-sp/input.dat
%%EXAMPLESDIR%%/casscf-sp/output.ref
%%EXAMPLESDIR%%/casscf-sp/Makefile
%%EXAMPLESDIR%%/cc1/Makefile.in
%%EXAMPLESDIR%%/cc1/cc1.test.pl
%%EXAMPLESDIR%%/cc1/file11.ref
%%EXAMPLESDIR%%/cc1/input.dat
%%EXAMPLESDIR%%/cc1/output.ref
%%EXAMPLESDIR%%/cc1/Makefile
%%EXAMPLESDIR%%/cc10/Makefile.in
%%EXAMPLESDIR%%/cc10/cc10.test.pl
%%EXAMPLESDIR%%/cc10/input.dat
%%EXAMPLESDIR%%/cc10/output.ref
%%EXAMPLESDIR%%/cc10/Makefile
%%EXAMPLESDIR%%/cc11/Makefile.in
%%EXAMPLESDIR%%/cc11/cc11.test.pl
%%EXAMPLESDIR%%/cc11/input.dat
%%EXAMPLESDIR%%/cc11/output.ref
%%EXAMPLESDIR%%/cc11/Makefile
%%EXAMPLESDIR%%/cc12/Makefile.in
%%EXAMPLESDIR%%/cc12/cc12.test.pl
%%EXAMPLESDIR%%/cc12/input.dat
%%EXAMPLESDIR%%/cc12/output.ref
%%EXAMPLESDIR%%/cc12/Makefile
%%EXAMPLESDIR%%/cc13/Makefile.in
%%EXAMPLESDIR%%/cc13/cc13.test.pl
%%EXAMPLESDIR%%/cc13/file11.ref
%%EXAMPLESDIR%%/cc13/input.dat
%%EXAMPLESDIR%%/cc13/output.ref
%%EXAMPLESDIR%%/cc13/Makefile
%%EXAMPLESDIR%%/cc14/Makefile.in
%%EXAMPLESDIR%%/cc14/cc14.test.pl
%%EXAMPLESDIR%%/cc14/file11.ref
%%EXAMPLESDIR%%/cc14/input.dat
%%EXAMPLESDIR%%/cc14/output.ref
%%EXAMPLESDIR%%/cc14/Makefile
%%EXAMPLESDIR%%/cc15/Makefile.in
%%EXAMPLESDIR%%/cc15/cc15.test.pl
%%EXAMPLESDIR%%/cc15/input.dat
%%EXAMPLESDIR%%/cc15/output.ref
%%EXAMPLESDIR%%/cc15/Makefile
%%EXAMPLESDIR%%/cc16/Makefile.in
%%EXAMPLESDIR%%/cc16/cc16.test.pl
%%EXAMPLESDIR%%/cc16/input.dat
%%EXAMPLESDIR%%/cc16/output.ref
%%EXAMPLESDIR%%/cc16/Makefile
%%EXAMPLESDIR%%/cc17/Makefile.in
%%EXAMPLESDIR%%/cc17/cc17.test.pl
%%EXAMPLESDIR%%/cc17/input.dat
%%EXAMPLESDIR%%/cc17/output.ref
%%EXAMPLESDIR%%/cc17/Makefile
%%EXAMPLESDIR%%/cc18/Makefile.in
%%EXAMPLESDIR%%/cc18/cc18.test.pl
%%EXAMPLESDIR%%/cc18/input.dat
%%EXAMPLESDIR%%/cc18/output.ref
%%EXAMPLESDIR%%/cc18/Makefile
%%EXAMPLESDIR%%/cc19/Makefile.in
%%EXAMPLESDIR%%/cc19/cc19.test.pl
%%EXAMPLESDIR%%/cc19/input.dat
%%EXAMPLESDIR%%/cc19/output.ref
%%EXAMPLESDIR%%/cc19/Makefile
%%EXAMPLESDIR%%/cc2/Makefile.in
%%EXAMPLESDIR%%/cc2/cc2.test.pl
%%EXAMPLESDIR%%/cc2/file11.ref
%%EXAMPLESDIR%%/cc2/input.dat
%%EXAMPLESDIR%%/cc2/output.ref
%%EXAMPLESDIR%%/cc2/Makefile
%%EXAMPLESDIR%%/cc3/Makefile.in
%%EXAMPLESDIR%%/cc3/cc3.test.pl
%%EXAMPLESDIR%%/cc3/file11.ref
%%EXAMPLESDIR%%/cc3/input.dat
%%EXAMPLESDIR%%/cc3/output.ref
%%EXAMPLESDIR%%/cc3/Makefile
%%EXAMPLESDIR%%/cc4/Makefile.in
%%EXAMPLESDIR%%/cc4/cc4.test.pl
%%EXAMPLESDIR%%/cc4/input.dat
%%EXAMPLESDIR%%/cc4/output.ref
%%EXAMPLESDIR%%/cc4/Makefile
%%EXAMPLESDIR%%/cc5/Makefile.in
%%EXAMPLESDIR%%/cc5/cc5.test.pl
%%EXAMPLESDIR%%/cc5/filesizes
%%EXAMPLESDIR%%/cc5/input.dat
%%EXAMPLESDIR%%/cc5/output.ref
%%EXAMPLESDIR%%/cc5/Makefile
%%EXAMPLESDIR%%/cc6/Makefile.in
%%EXAMPLESDIR%%/cc6/cc6.test.pl
%%EXAMPLESDIR%%/cc6/input.dat
%%EXAMPLESDIR%%/cc6/output.ref
%%EXAMPLESDIR%%/cc6/Makefile
%%EXAMPLESDIR%%/cc7/Makefile.in
%%EXAMPLESDIR%%/cc7/cc7.test.pl
%%EXAMPLESDIR%%/cc7/input.dat
%%EXAMPLESDIR%%/cc7/output.ref
%%EXAMPLESDIR%%/cc7/Makefile
%%EXAMPLESDIR%%/cc8/Makefile.in
%%EXAMPLESDIR%%/cc8/cc8.test.pl
%%EXAMPLESDIR%%/cc8/input.dat
%%EXAMPLESDIR%%/cc8/output.ref
%%EXAMPLESDIR%%/cc8/Makefile
%%EXAMPLESDIR%%/cc9/Makefile.in
%%EXAMPLESDIR%%/cc9/cc9.test.pl
%%EXAMPLESDIR%%/cc9/input.dat
%%EXAMPLESDIR%%/cc9/output.ref
%%EXAMPLESDIR%%/cc9/Makefile
%%EXAMPLESDIR%%/cis-sp/Makefile.in
%%EXAMPLESDIR%%/cis-sp/cis-sp.test.pl
%%EXAMPLESDIR%%/cis-sp/input.dat
%%EXAMPLESDIR%%/cis-sp/output.ref
%%EXAMPLESDIR%%/cis-sp/Makefile
%%EXAMPLESDIR%%/cisd-sp/Makefile.in
%%EXAMPLESDIR%%/cisd-sp/cisd-sp.test.pl
%%EXAMPLESDIR%%/cisd-sp/input.dat
%%EXAMPLESDIR%%/cisd-sp/output.ref
%%EXAMPLESDIR%%/cisd-sp/Makefile
%%EXAMPLESDIR%%/cisd-opt-numer/Makefile.in
%%EXAMPLESDIR%%/cisd-opt-numer/cisd-opt-numer.test.pl
%%EXAMPLESDIR%%/cisd-opt-numer/file11.ref
%%EXAMPLESDIR%%/cisd-opt-numer/input.dat
%%EXAMPLESDIR%%/cisd-opt-numer/output.ref
%%EXAMPLESDIR%%/cisd-opt-numer/Makefile
%%EXAMPLESDIR%%/dboc-rcisd1/Makefile.in
%%EXAMPLESDIR%%/dboc-rcisd1/dboc-rcisd1.test.pl
%%EXAMPLESDIR%%/dboc-rcisd1/input.dat
%%EXAMPLESDIR%%/dboc-rcisd1/output.ref
%%EXAMPLESDIR%%/dboc-rcisd1/Makefile
%%EXAMPLESDIR%%/dboc-rhf1/Makefile.in
%%EXAMPLESDIR%%/dboc-rhf1/dboc-rhf1.test.pl
%%EXAMPLESDIR%%/dboc-rhf1/input.dat
%%EXAMPLESDIR%%/dboc-rhf1/output.ref
%%EXAMPLESDIR%%/dboc-rhf1/Makefile
%%EXAMPLESDIR%%/dboc-rocisd1/Makefile.in
%%EXAMPLESDIR%%/dboc-rocisd1/dboc-rocisd1.test.pl
%%EXAMPLESDIR%%/dboc-rocisd1/input.dat
%%EXAMPLESDIR%%/dboc-rocisd1/output.ref
%%EXAMPLESDIR%%/dboc-rocisd1/Makefile
%%EXAMPLESDIR%%/dboc-rohf1/Makefile.in
%%EXAMPLESDIR%%/dboc-rohf1/dboc-rohf1.test.pl
%%EXAMPLESDIR%%/dboc-rohf1/input.dat
%%EXAMPLESDIR%%/dboc-rohf1/output.ref
%%EXAMPLESDIR%%/dboc-rohf1/Makefile
%%EXAMPLESDIR%%/dboc-uhf1/Makefile.in
%%EXAMPLESDIR%%/dboc-uhf1/dboc-uhf1.test.pl
%%EXAMPLESDIR%%/dboc-uhf1/input.dat
%%EXAMPLESDIR%%/dboc-uhf1/output.ref
%%EXAMPLESDIR%%/dboc-uhf1/Makefile
%%EXAMPLESDIR%%/extrema-deloc/Makefile.in
%%EXAMPLESDIR%%/extrema-deloc/extrema-deloc.pl.in
%%EXAMPLESDIR%%/extrema-deloc/extrema-deloc.test.pl
%%EXAMPLESDIR%%/extrema-deloc/file11.ref
%%EXAMPLESDIR%%/extrema-deloc/input.dat
%%EXAMPLESDIR%%/extrema-deloc/output.ref
%%EXAMPLESDIR%%/extrema-deloc/Makefile
%%EXAMPLESDIR%%/extrema-deloc/extrema-deloc.pl
%%EXAMPLESDIR%%/extrema-zmat/Makefile.in
%%EXAMPLESDIR%%/extrema-zmat/extrema-zmat.pl.in
%%EXAMPLESDIR%%/extrema-zmat/extrema-zmat.test.pl
%%EXAMPLESDIR%%/extrema-zmat/file11.ref
%%EXAMPLESDIR%%/extrema-zmat/input.dat
%%EXAMPLESDIR%%/extrema-zmat/output.ref
%%EXAMPLESDIR%%/extrema-zmat/Makefile
%%EXAMPLESDIR%%/extrema-zmat/extrema-zmat.pl
%%EXAMPLESDIR%%/mp2-direct-sp/Makefile.in
%%EXAMPLESDIR%%/mp2-direct-sp/input.dat
%%EXAMPLESDIR%%/mp2-direct-sp/mp2-direct-sp.test.pl
%%EXAMPLESDIR%%/mp2-direct-sp/output.ref
%%EXAMPLESDIR%%/mp2-direct-sp/Makefile
%%EXAMPLESDIR%%/mp2-oeprop/Makefile.in
%%EXAMPLESDIR%%/mp2-oeprop/input.dat
%%EXAMPLESDIR%%/mp2-oeprop/mp2-oeprop.test.pl
%%EXAMPLESDIR%%/mp2-oeprop/output.ref
%%EXAMPLESDIR%%/mp2-oeprop/Makefile
%%EXAMPLESDIR%%/mp2-opt-numer/Makefile.in
%%EXAMPLESDIR%%/mp2-opt-numer/file11.ref
%%EXAMPLESDIR%%/mp2-opt-numer/input.dat
%%EXAMPLESDIR%%/mp2-opt-numer/mp2-opt-numer.test.pl
%%EXAMPLESDIR%%/mp2-opt-numer/output.ref
%%EXAMPLESDIR%%/mp2-opt-numer/Makefile
%%EXAMPLESDIR%%/mp2-sp/Makefile.in
%%EXAMPLESDIR%%/mp2-sp/input.dat
%%EXAMPLESDIR%%/mp2-sp/mp2-sp.test.pl
%%EXAMPLESDIR%%/mp2-sp/output.ref
%%EXAMPLESDIR%%/mp2-sp/Makefile
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%%EXAMPLESDIR%%/scf-freq/Makefile
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%%EXAMPLESDIR%%/scf-freq-numer/input.dat
%%EXAMPLESDIR%%/scf-freq-numer/output.ref
%%EXAMPLESDIR%%/scf-freq-numer/scf-freq-numer.test.pl
%%EXAMPLESDIR%%/scf-freq-numer/Makefile
%%EXAMPLESDIR%%/scf-freq-symm-numer/Makefile.in
%%EXAMPLESDIR%%/scf-freq-symm-numer/file11.ref
%%EXAMPLESDIR%%/scf-freq-symm-numer/input.dat
%%EXAMPLESDIR%%/scf-freq-symm-numer/output.ref
%%EXAMPLESDIR%%/scf-freq-symm-numer/scf-freq-symm-numer.test.pl
%%EXAMPLESDIR%%/scf-freq-symm-numer/Makefile
%%EXAMPLESDIR%%/scf-opt/Makefile.in
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%%EXAMPLESDIR%%/scf-opt/input.dat
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%%EXAMPLESDIR%%/scf-opt/scf-opt.test.pl
%%EXAMPLESDIR%%/scf-opt/Makefile
%%EXAMPLESDIR%%/scf-opt-numer/Makefile.in
%%EXAMPLESDIR%%/scf-opt-numer/file11.ref
%%EXAMPLESDIR%%/scf-opt-numer/input.dat
%%EXAMPLESDIR%%/scf-opt-numer/output.ref
%%EXAMPLESDIR%%/scf-opt-numer/scf-opt-numer.test.pl
%%EXAMPLESDIR%%/scf-opt-numer/Makefile
%%EXAMPLESDIR%%/scf-opt10/Makefile.in
%%EXAMPLESDIR%%/scf-opt10/file11.ref
%%EXAMPLESDIR%%/scf-opt10/input.dat
%%EXAMPLESDIR%%/scf-opt10/output.ref
%%EXAMPLESDIR%%/scf-opt10/scf-opt10.test.pl
%%EXAMPLESDIR%%/scf-opt10/Makefile
%%EXAMPLESDIR%%/scf-opt11/Makefile.in
%%EXAMPLESDIR%%/scf-opt11/file11.ref
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%%EXAMPLESDIR%%/scf-opt11/scf-opt11.test.pl
%%EXAMPLESDIR%%/scf-opt11/Makefile
%%EXAMPLESDIR%%/scf-opt2/Makefile.in
%%EXAMPLESDIR%%/scf-opt2/file11.ref
%%EXAMPLESDIR%%/scf-opt2/input.dat
%%EXAMPLESDIR%%/scf-opt2/output.ref
%%EXAMPLESDIR%%/scf-opt2/scf-opt2.test.pl
%%EXAMPLESDIR%%/scf-opt2/Makefile
%%EXAMPLESDIR%%/scf-opt3/Makefile.in
%%EXAMPLESDIR%%/scf-opt3/file11.ref
%%EXAMPLESDIR%%/scf-opt3/input.dat
%%EXAMPLESDIR%%/scf-opt3/output.ref
%%EXAMPLESDIR%%/scf-opt3/scf-opt3.test.pl
%%EXAMPLESDIR%%/scf-opt3/Makefile
%%EXAMPLESDIR%%/scf-opt4/Makefile.in
%%EXAMPLESDIR%%/scf-opt4/file11.ref
%%EXAMPLESDIR%%/scf-opt4/input.dat
%%EXAMPLESDIR%%/scf-opt4/output.ref
%%EXAMPLESDIR%%/scf-opt4/scf-opt4.test.pl
%%EXAMPLESDIR%%/scf-opt4/Makefile
%%EXAMPLESDIR%%/scf-opt5/Makefile.in
%%EXAMPLESDIR%%/scf-opt5/file11.ref
%%EXAMPLESDIR%%/scf-opt5/input.dat
%%EXAMPLESDIR%%/scf-opt5/output.ref
%%EXAMPLESDIR%%/scf-opt5/scf-opt5.test.pl
%%EXAMPLESDIR%%/scf-opt5/Makefile
%%EXAMPLESDIR%%/scf-opt6/Makefile.in
%%EXAMPLESDIR%%/scf-opt6/file11.ref
%%EXAMPLESDIR%%/scf-opt6/input.dat
%%EXAMPLESDIR%%/scf-opt6/output.ref
%%EXAMPLESDIR%%/scf-opt6/scf-opt6.test.pl
%%EXAMPLESDIR%%/scf-opt6/Makefile
%%EXAMPLESDIR%%/scf-opt7/Makefile.in
%%EXAMPLESDIR%%/scf-opt7/file11.ref
%%EXAMPLESDIR%%/scf-opt7/input.dat
%%EXAMPLESDIR%%/scf-opt7/output.ref
%%EXAMPLESDIR%%/scf-opt7/scf-opt7.test.pl
%%EXAMPLESDIR%%/scf-opt7/Makefile
%%EXAMPLESDIR%%/scf-opt8/Makefile.in
%%EXAMPLESDIR%%/scf-opt8/file11.ref
%%EXAMPLESDIR%%/scf-opt8/input.dat
%%EXAMPLESDIR%%/scf-opt8/output.ref
%%EXAMPLESDIR%%/scf-opt8/scf-opt8.test.pl
%%EXAMPLESDIR%%/scf-opt8/Makefile
%%EXAMPLESDIR%%/scf-opt9/Makefile.in
%%EXAMPLESDIR%%/scf-opt9/file11.ref
%%EXAMPLESDIR%%/scf-opt9/input.dat
%%EXAMPLESDIR%%/scf-opt9/output.ref
%%EXAMPLESDIR%%/scf-opt9/scf-opt9.test.pl
%%EXAMPLESDIR%%/scf-opt9/Makefile
%%EXAMPLESDIR%%/scf-polar/Makefile.in
%%EXAMPLESDIR%%/scf-polar/input.dat
%%EXAMPLESDIR%%/scf-polar/output.ref
%%EXAMPLESDIR%%/scf-polar/scf-polar.test.pl
%%EXAMPLESDIR%%/scf-polar/Makefile
%%EXAMPLESDIR%%/uhf-stab/Makefile.in
%%EXAMPLESDIR%%/uhf-stab/input.dat
%%EXAMPLESDIR%%/uhf-stab/output.ref
%%EXAMPLESDIR%%/uhf-stab/uhf-stab.pl.in
%%EXAMPLESDIR%%/uhf-stab/uhf-stab.test.pl
%%EXAMPLESDIR%%/uhf-stab/Makefile
%%EXAMPLESDIR%%/uhf-stab/uhf-stab.pl
%%EXAMPLESDIR%%/uhf-stab-follow/Makefile.in
%%EXAMPLESDIR%%/uhf-stab-follow/input.dat
%%EXAMPLESDIR%%/uhf-stab-follow/output.ref
%%EXAMPLESDIR%%/uhf-stab-follow/uhf-stab-follow.pl.in
%%EXAMPLESDIR%%/uhf-stab-follow/uhf-stab-follow.test.pl
%%EXAMPLESDIR%%/Makefile
%%EXAMPLESDIR%%/MakeVars
%%EXAMPLESDIR%%/MakeRules
%%EXAMPLESDIR%%/runtest.pl
@dirrm %%EXAMPLESDIR%%/uhf-stab-follow
@dirrm %%EXAMPLESDIR%%/uhf-stab
@dirrm %%EXAMPLESDIR%%/scf-polar
@dirrm %%EXAMPLESDIR%%/scf-opt9
@dirrm %%EXAMPLESDIR%%/scf-opt8
@dirrm %%EXAMPLESDIR%%/scf-opt7
@dirrm %%EXAMPLESDIR%%/scf-opt6
@dirrm %%EXAMPLESDIR%%/scf-opt5
@dirrm %%EXAMPLESDIR%%/scf-opt4
@dirrm %%EXAMPLESDIR%%/scf-opt3
@dirrm %%EXAMPLESDIR%%/scf-opt2
@dirrm %%EXAMPLESDIR%%/scf-opt11
@dirrm %%EXAMPLESDIR%%/scf-opt10
@dirrm %%EXAMPLESDIR%%/scf-opt-numer
@dirrm %%EXAMPLESDIR%%/scf-opt
@dirrm %%EXAMPLESDIR%%/scf-freq-symm-numer
@dirrm %%EXAMPLESDIR%%/scf-freq-numer
@dirrm %%EXAMPLESDIR%%/scf-freq
@dirrm %%EXAMPLESDIR%%/rohf-stab
@dirrm %%EXAMPLESDIR%%/rhf-stab
@dirrm %%EXAMPLESDIR%%/rhf-oeprop
@dirrm %%EXAMPLESDIR%%/psi_start
@dirrm %%EXAMPLESDIR%%/mp2r12-sp1
@dirrm %%EXAMPLESDIR%%/mp2-sp
@dirrm %%EXAMPLESDIR%%/mp2-opt-numer
@dirrm %%EXAMPLESDIR%%/mp2-oeprop
@dirrm %%EXAMPLESDIR%%/mp2-direct-sp
@dirrm %%EXAMPLESDIR%%/extrema-zmat
@dirrm %%EXAMPLESDIR%%/extrema-deloc
@dirrm %%EXAMPLESDIR%%/dboc-uhf1
@dirrm %%EXAMPLESDIR%%/dboc-rohf1
@dirrm %%EXAMPLESDIR%%/dboc-rocisd1
@dirrm %%EXAMPLESDIR%%/dboc-rhf1
@dirrm %%EXAMPLESDIR%%/dboc-rcisd1
@dirrm %%EXAMPLESDIR%%/cisd-sp
@dirrm %%EXAMPLESDIR%%/cisd-opt-numer
@dirrm %%EXAMPLESDIR%%/cis-sp
@dirrm %%EXAMPLESDIR%%/cc9
@dirrm %%EXAMPLESDIR%%/cc8
@dirrm %%EXAMPLESDIR%%/cc7
@dirrm %%EXAMPLESDIR%%/cc6
@dirrm %%EXAMPLESDIR%%/cc5
@dirrm %%EXAMPLESDIR%%/cc4
@dirrm %%EXAMPLESDIR%%/cc3
@dirrm %%EXAMPLESDIR%%/cc2
@dirrm %%EXAMPLESDIR%%/cc19
@dirrm %%EXAMPLESDIR%%/cc18
@dirrm %%EXAMPLESDIR%%/cc17
@dirrm %%EXAMPLESDIR%%/cc16
@dirrm %%EXAMPLESDIR%%/cc15
@dirrm %%EXAMPLESDIR%%/cc14
@dirrm %%EXAMPLESDIR%%/cc13
@dirrm %%EXAMPLESDIR%%/cc12
@dirrm %%EXAMPLESDIR%%/cc11
@dirrm %%EXAMPLESDIR%%/cc10
@dirrm %%EXAMPLESDIR%%/cc1
@dirrm %%EXAMPLESDIR%%/casscf-sp
@dirrm %%EXAMPLESDIR%%/Basis_Tests
@dirrm %%EXAMPLESDIR%%