Changes in / [889d80:860145]

Location:

ThirdParty/mpqc_open

Files:

• .gitignore (added)
• CHANGES (added)
• CITATION (added)
• COPYING (added)
• COPYING.LIB (added)
• LICENSE (added)
• Makefile (added)
• README (added)
• aclocal.m4 (added)
• bin/Makefile (added)
• bin/class2tex (added)
• bin/config.guess (added)
• bin/config.sub (added)
• bin/convertbasis.pl (added)
• bin/getnwbas.pl (added)
• bin/incinstall (added)
• bin/install-sh (added)
• bin/listlibs.pl (added)
• bin/ltmain.sh (added)
• bin/mkf77sym.pl.in (added)
• bin/objectdir.pl (added)
• bin/parsenwbas.pl (added)
• bin/rmdotdot (added)
• bin/runc++ (added)
• bin/sc-config.dox (added)
• bin/sc-config.in (added)
• bin/sc-libtool.dox (added)
• bin/sc-mkf77sym.dox (added)
• configure (added)
• configure.in (added)
• doc/Makefile (added)
• doc/compile.dox (added)
• doc/develop.dox (added)
• doc/devsamp/Makefile (added)
• doc/devsamp/mp2.cc (added)
• doc/devsamp/mp2.in (added)
• doc/download.dox (added)
• doc/doxygen.cfg.in (added)
• doc/doxygen.man1.cfg.in (added)
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• doc/footer.html (added)
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• doc/srctree.dox (added)
• doc/top.dox (added)
• include/FlexLexer.h (added)
• lib/GlobalMakefile (added)
• lib/GlobalRules (added)
• lib/GlobalSubDirs (added)
• lib/LocalMakefile.in (added)
• lib/Makefile (added)
• lib/README.make (added)
• lib/atominfo.kv (added)
• lib/autoconf/acinclude.m4 (added)
• lib/autoconf/cca.m4 (added)
• lib/autoconf/libtool.m4 (added)
• lib/basis/3-21PPg.kv (added)
• lib/basis/3-21PPgS.kv (added)
• lib/basis/3-21g.kv (added)
• lib/basis/3-21gS.kv (added)
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• lib/basis/6-311PPgSS.kv (added)
• lib/basis/6-311g.kv (added)
• lib/basis/6-311gL2df_2pdR.kv (added)
• lib/basis/6-311gS.kv (added)
• lib/basis/6-311gSS.kv (added)
• lib/basis/6-31PPg.kv (added)
• lib/basis/6-31PPgS.kv (added)
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• lib/basis/6-31gS.kv (added)
• lib/basis/6-31gSS.kv (added)
• lib/basis/Makefile (added)
• lib/basis/aug-cc-pcv5z.kv (added)
• lib/basis/aug-cc-pcvdz.kv (added)
• lib/basis/aug-cc-pcvqz.kv (added)
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• lib/basis/aug-cc-pv6z.kv (added)
• lib/basis/aug-cc-pvdz.kv (added)
• lib/basis/aug-cc-pvqz.kv (added)
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• lib/basis/cc-pcv5z.kv (added)
• lib/basis/cc-pcvdz.kv (added)
• lib/basis/cc-pcvqz.kv (added)
• lib/basis/cc-pcvtz.kv (added)
• lib/basis/cc-pv5z.kv (added)
• lib/basis/cc-pv6z.kv (added)
• lib/basis/cc-pvdz.kv (added)
• lib/basis/cc-pvqz.kv (added)
• lib/basis/cc-pvtz.kv (added)
• lib/basis/dz_LdunningR.kv (added)
• lib/basis/dzp_LdunningR.kv (added)
• lib/basis/dzp_P_diffuse_LdunningR.kv (added)
• lib/basis/midi_LhuzinagaR.kv (added)
• lib/basis/mini_LhuzinagaR.kv (added)
• lib/basis/mini_LscaledR.kv (added)
• lib/basis/nasa_ames_ano.kv (added)
• lib/basis/pc-0-aug.kv (added)
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• lib/basis/pc-1-aug.kv (added)
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• lib/basis/sto-2g.kv (added)
• lib/basis/sto-3g.kv (added)
• lib/basis/sto-3gS.kv (added)
• lib/basis/sto-6g.kv (added)
• lib/basis/tz_LdunningR.kv (added)
• lib/cca/Makefile (added)
• lib/cca/components.cca.in (added)
• lib/cca/sidl/chemistry-mpqc.sidl (added)
• lib/elisp/Makefile (added)
• lib/elisp/SC.el (added)
• lib/elisp/compile.el (added)
• lib/elisp/keyval.el (added)
• lib/elisp/mpqc.el (added)
• lib/magic (added)
• lib/perl/AtomicBases.pm (added)
• lib/perl/AtomicBasis.pm (added)
• lib/perl/Makefile (added)
• lib/perl/Molecule.pm (added)
• lib/perl/QCParse.pm (added)
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• src/Makefile (added)
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• src/bin/molrender/molrender.dox (added)
• src/bin/molrender/molrender.in (added)
• src/bin/molrender/tkmolrender.in (added)
• src/bin/mpqc/LIBS.h (added)
• src/bin/mpqc/Makefile (added)
• src/bin/mpqc/ccarun.in (added)
• src/bin/mpqc/ccarunproc (added)
• src/bin/mpqc/mpqc.cc (added)
• src/bin/mpqc/mpqc.dox (added)
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• src/bin/mpqc/mpqcinp.dox (added)
• src/bin/mpqc/mpqclic.dox (added)
• src/bin/mpqc/mpqcoo.dox (added)
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• src/bin/mpqc/mpqcrun.in (added)
• src/bin/mpqc/mpqcrunning.dox (added)
• src/bin/mpqc/mpqcrunproc (added)
• src/bin/mpqc/mpqcsimp.dox (added)
• src/bin/mpqc/mpqcval.dox (added)
• src/bin/mpqc/mpqcwar.dox (added)
• src/bin/mpqc/parse.cc (added)
• src/bin/mpqc/parse.h (added)
• src/bin/mpqc/parse.yy (added)
• src/bin/mpqc/sample/fixed.in (added)
• src/bin/mpqc/sample/hbondopt.in (added)
• src/bin/mpqc/sample/mancoor.in (added)
• src/bin/mpqc/sample/mp2.in (added)
• src/bin/mpqc/sample/mp2r12.in (added)
• src/bin/mpqc/sample/mp2r12ckpt.in (added)
• src/bin/mpqc/sample/newton.in (added)
• src/bin/mpqc/sample/savestate_0_scf.in (added)
• src/bin/mpqc/sample/savestate_1_mp2.in (added)
• src/bin/mpqc/sample/savestate_1_scf.in (added)
• src/bin/mpqc/sample/scf.in (added)
• src/bin/mpqc/sample/scfckpt.in (added)
• src/bin/mpqc/sample/scffreq.in (added)
• src/bin/mpqc/sample/scfopt.in (added)
• src/bin/mpqc/sample/scfoptguesshess.in (added)
• src/bin/mpqc/sample/ts.in (added)
• src/bin/mpqc/sample/tsguesshess.in (added)
• src/bin/mpqc/scan.cc (added)
• src/bin/mpqc/scan.ll (added)
• src/bin/mpqc/validate/Makefile (added)
• src/bin/mpqc/validate/basis1.qci (added)
• src/bin/mpqc/validate/basis2.qci (added)
• src/bin/mpqc/validate/ccacints.qci (added)
• src/bin/mpqc/validate/ccaintv3.qci (added)
• src/bin/mpqc/validate/checkccaout.pl (added)
• src/bin/mpqc/validate/checkout.pl (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clksb3lyp.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clksbp86.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clkshfg96.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clkskmlyp.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clkskmlyp.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clksmpwpw91.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clkspbe.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clkspw91.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clksspz81.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn1.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn1rpa.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn2.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn3.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn4.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn5.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clksxalpha.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clscf.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0clscf.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_0efcopt.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0efcopt.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_0hsosksxalpha.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0hsosscf.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0hsosscf.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_0mp2.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0mp2.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_0qnewtopt.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0qnewtopt.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_0uksxalpha.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0zapt2.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_0zapt2.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clksb3lyp.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clksblyp.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clksbp86.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clkshfg96.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clkskmlyp.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clkskmlyp.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clksmpwpw91.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clkspbe.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clkspw91.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clksspz81.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clkssvwn1.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clkssvwn1rpa.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clkssvwn2.in (added)
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• src/bin/mpqc/validate/ckpt/ckpt_1clksxalpha.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clscf.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1clscf.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_1efcopt.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1efcopt.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_1hsosksxalpha.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1hsosscf.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1hsosscf.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_1mp2.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1mp2.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_1qnewtopt.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1qnewtopt.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_1uksxalpha.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1zapt2.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_1zapt2.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_2efcopt.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_2efcopt.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_2qnewtopt.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_2qnewtopt.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_clksb3lyp.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_clksbp86.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_clkshfg96.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_clkskmlyp.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_clkskmlyp.qci (added)
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• src/bin/mpqc/validate/ckpt/ckpt_clkspbe.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_clkspw91.in (added)
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• src/bin/mpqc/validate/ckpt/ckpt_clkssvwn1.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_clkssvwn1rpa.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_clkssvwn2.in (added)
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• src/bin/mpqc/validate/ckpt/ckpt_clksxalpha.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_clscf.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_clscf.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_efcopt.in (added)
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• src/bin/mpqc/validate/ckpt/ckpt_hsosscf.in (added)
• src/bin/mpqc/validate/ckpt/ckpt_hsosscf.qci (added)
• src/bin/mpqc/validate/ckpt/ckpt_mp2.in (added)
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• src/bin/mpqc/validate/ckpt/ckpt_qnewtopt.in (added)
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• src/bin/mpqc/validate/ckpt/energy.qci (added)
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• src/bin/mpqc/validate/input/rhfch2opt.in (added)
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• src/bin/mpqc/validate/mbpt/mbpt_mp2mem.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2mem.qci (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2mem_auto.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2mem_auto.qci (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2mem_c1.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2mem_c1.qci (added)
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• src/bin/mpqc/validate/mbpt/mbpt_mp2mem_dyn.qci (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2mem_mp.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2mem_mp.qci (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2r12_c6h6_multipass.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2r12_c6h6_multipass.qci (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2.in (added)
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• src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_dyn.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_dyn.qci (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_multipass.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_multipass.qci (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_posix.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_posix.qci (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_tz.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_tz.qci (added)
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• src/bin/mpqc/validate/mbpt/mbpt_mp2v1.qci (added)
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• src/bin/mpqc/validate/mbpt/mbpt_opt22v2lb.qci (added)
• src/bin/mpqc/validate/mbpt/mbpt_zapt2v1.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_zapt2v1.qci (added)
• src/bin/mpqc/validate/mbpt/mbpt_zapt2v2.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_zapt2v2.qci (added)
• src/bin/mpqc/validate/mbpt/mbpt_zapt2v2lb.in (added)
• src/bin/mpqc/validate/mbpt/mbpt_zapt2v2lb.qci (added)
• src/bin/mpqc/validate/methods/clhf.in (added)
• src/bin/mpqc/validate/methods/clhf.qci (added)
• src/bin/mpqc/validate/methods/clks_b3lyp.in (added)
• src/bin/mpqc/validate/methods/clks_b3lyp.qci (added)
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• src/bin/mpqc/validate/methods/clks_b88.qci (added)
• src/bin/mpqc/validate/methods/clks_blyp.in (added)
• src/bin/mpqc/validate/methods/clks_blyp.qci (added)
• src/bin/mpqc/validate/methods/clks_kmlyp.in (added)
• src/bin/mpqc/validate/methods/clks_kmlyp.qci (added)
• src/bin/mpqc/validate/methods/clks_lsdax.in (added)
• src/bin/mpqc/validate/methods/clks_lsdax.qci (added)
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• src/bin/mpqc/validate/methods/clks_xa.qci (added)
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• src/bin/mpqc/validate/methods/hsosks_b3lyp.in (added)
• src/bin/mpqc/validate/methods/hsosks_b3lyp.qci (added)
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• src/bin/mpqc/validate/methods/hsosks_blyp.in (added)
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