diff --git a/Makefile b/Makefile index 9d3ed3b2..12df3b0c 100644 --- a/Makefile +++ b/Makefile @@ -7,7 +7,7 @@ BLUE= BLACK=(B -.PHONY: doc src curl m4 ocaml irpf90 +.PHONY: doc src curl m4 ocaml irpf90 emsl default: exec ./setup_environment.sh @@ -15,6 +15,7 @@ default: curl: bin/curl m4: bin/m4 irpf90: bin/irpf90 +emsl: EMSL_Basis EZFIO: bin/irpf90 $(info $(BLUE)===== Fetching EZFIO from the web ===== $(BLACK)) @@ -25,6 +26,11 @@ EZFIO: bin/irpf90 $(MAKE) -C src $$PWD/EZFIO touch EZFIO +EMSL_Basis: + $(info $(BLUE)===== Fetching EMSL_Basis_Set_Exchange_Local from the web ===== $(BLACK)) + @sleep 1 + QPACKAGE_ROOT=$$PWD ./scripts/install_emsl.sh | tee install_emsl.log + bin/irpf90: $(info $(BLUE)===== Fetching IRPF90 from the web ===== $(BLACK)) @sleep 1 @@ -55,7 +61,7 @@ bin/m4: QPACKAGE_ROOT=$$PWD ./scripts/install_m4.sh | tee install_m4.log -ocaml: curl m4 +ocaml: curl m4 emsl - rm -f -- ocaml/Qptypes.ml $(MAKE) ocaml/Qptypes.ml diff --git a/data/basis/3-21++g b/data/basis/3-21++g deleted file mode 100644 index b9acfb4d..00000000 --- a/data/basis/3-21++g +++ /dev/null @@ -1,466 +0,0 @@ -HYDROGEN -S 2 - 1 5.4471780 0.1562850 - 2 0.8245470 0.9046910 -S 1 - 1 0.1831920 1.0000000 -S 1 - 1 0.0360000 1.0000000 - -LITHIUM -S 3 - 1 36.8382000 0.0696686 - 2 5.4817200 0.3813460 - 3 1.1132700 0.6817020 -S 2 - 1 0.5402050 -0.2631270 - 2 0.1022550 1.1433900 -P 2 - 1 0.5402050 0.1615460 - 2 0.1022550 0.9156630 -S 1 - 1 0.0285650 1.0000000 -P 1 - 1 0.0285650 1.0000000 -S 1 - 1 0.0074000 1.0000000 -P 1 - 1 0.0074000 1.0000000 - -BERYLLIUM -S 3 - 1 71.8876000 0.0644263 - 2 10.7289000 0.3660960 - 3 2.2220500 0.6959340 -S 2 - 1 1.2954800 -0.4210640 - 2 0.2688810 1.2240700 -P 2 - 1 1.2954800 0.2051320 - 2 0.2688810 0.8825280 -S 1 - 1 0.0773500 1.0000000 -P 1 - 1 0.0773500 1.0000000 -S 1 - 1 0.0207000 1.0000000 -P 1 - 1 0.0207000 1.0000000 - -BORON -S 3 - 1 116.4340000 0.0629605 - 2 17.4314000 0.3633040 - 3 3.6801600 0.6972550 -S 2 - 1 2.2818700 -0.3686620 - 2 0.4652480 1.1994400 -P 2 - 1 2.2818700 0.2311520 - 2 0.4652480 0.8667640 -S 1 - 1 0.1243280 1.0000000 -P 1 - 1 0.1243280 1.0000000 -S 1 - 1 0.0315000 1.0000000 -P 1 - 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2 62.2446000 0.3493080 - 3 13.4340000 0.7096320 -S 2 - 1 9.7775900 -0.4073270 - 2 2.0861700 1.2231400 -P 2 - 1 9.7775900 0.2466800 - 2 2.0861700 0.8523210 -S 1 - 1 0.4823830 1.0000000 -P 1 - 1 0.4823830 1.0000000 -S 1 - 1 0.1076000 1.0000000 -P 1 - 1 0.1076000 1.0000000 - -NEON -S 3 - 1 515.7240000 0.0581430 - 2 77.6538000 0.3479510 - 3 16.8136000 0.7107140 -S 2 - 1 12.4830000 -0.4099220 - 2 2.6645100 1.2243100 -P 2 - 1 12.4830000 0.2474600 - 2 2.6645100 0.8517430 -S 1 - 1 0.6062500 1.0000000 -P 1 - 1 0.6062500 1.0000000 -S 1 - 1 0.1300000 1.0000000 -P 1 - 1 0.1300000 1.0000000 - -SODIUM -S 3 - 1 547.6130000 0.0674911 - 2 82.0678000 0.3935050 - 3 17.6917000 0.6656050 -S 3 - 1 17.5407000 -0.1119370 - 2 3.7939800 0.2546540 - 3 0.9064410 0.8444170 -P 3 - 1 17.5407000 0.1282330 - 2 3.7939800 0.4715330 - 3 0.9064410 0.6042730 -S 2 - 1 0.5018240 -0.2196600 - 2 0.0609458 1.0891200 -P 2 - 1 0.5018240 0.0090665 - 2 0.0609458 0.9972020 -S 1 - 1 0.0244349 1.0000000 -P 1 - 1 0.0244349 1.0000000 -S 1 - 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-SILICON -S 3 - 1 910.6550000 0.0660823 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 -S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 -P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 -S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 -P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 -S 1 - 1 0.0933392 1.0000000 -P 1 - 1 0.0933392 1.0000000 -S 1 - 1 0.0331000 1.0000000 -P 1 - 1 0.0331000 1.0000000 - -PHOSPHORUS -S 3 - 1 1054.9000000 0.0655410 - 2 159.1950000 0.3840360 - 3 34.5304000 0.6745410 -S 3 - 1 44.2866000 -0.1021300 - 2 10.1019000 0.0815920 - 3 2.7399700 0.9697880 -P 3 - 1 44.2866000 0.1108510 - 2 10.1019000 0.4564950 - 3 2.7399700 0.6069360 -S 2 - 1 1.2186500 -0.3714950 - 2 0.3955460 1.2709900 -P 2 - 1 1.2186500 0.0915820 - 2 0.3955460 0.9349240 -S 1 - 1 0.1228110 1.0000000 -P 1 - 1 0.1228110 1.0000000 -S 1 - 1 0.0348000 1.0000000 -P 1 - 1 0.0348000 1.0000000 - -SULFUR -S 3 - 1 1210.6200000 0.0650070 - 2 182.7470000 0.3820400 - 3 39.6673000 0.6765450 -S 3 - 1 52.2236000 -0.1003100 - 2 11.9629000 0.0650880 - 3 3.2891100 0.9814550 -P 3 - 1 52.2236000 0.1096460 - 2 11.9629000 0.4576490 - 3 3.2891100 0.6042610 -S 2 - 1 1.2238400 -0.2860890 - 2 0.4573030 1.2280600 -P 2 - 1 1.2238400 0.1647770 - 2 0.4573030 0.8708550 -S 1 - 1 0.1422690 1.0000000 -P 1 - 1 0.1422690 1.0000000 -S 1 - 1 0.0405000 1.0000000 -P 1 - 1 0.0405000 1.0000000 - -CHLORINE -S 3 - 1 1376.4000000 0.0645827 - 2 207.8570000 0.3803630 - 3 45.1554000 0.6781900 -S 3 - 1 60.8014000 -0.0987639 - 2 13.9765000 0.0511338 - 3 3.8871000 0.9913370 -P 3 - 1 60.8014000 0.1085980 - 2 13.9765000 0.4586820 - 3 3.8871000 0.6019620 -S 2 - 1 1.3529900 -0.2224010 - 2 0.5269550 1.1825200 -P 2 - 1 1.3529900 0.2192160 - 2 0.5269550 0.8223210 -S 1 - 1 0.1667140 1.0000000 -P 1 - 1 0.1667140 1.0000000 -S 1 - 1 0.0483000 1.0000000 -P 1 - 1 0.0483000 1.0000000 - -ARGON -S 3 - 1 1553.7100000 0.0641707 - 2 234.6780000 0.3787970 - 3 51.0121000 0.6797520 -S 3 - 1 70.0453000 -0.0974661 - 2 16.1473000 0.0390569 - 3 4.5349200 0.9999160 -P 3 - 1 70.0453000 0.1076190 - 2 16.1473000 0.4595760 - 3 4.5349200 0.6000410 -S 2 - 1 1.5420900 -0.1768660 - 2 0.6072670 1.1469000 -P 2 - 1 1.5420900 0.2556870 - 2 0.6072670 0.7898420 -S 1 - 1 0.1953730 1.0000000 -P 1 - 1 0.1953730 1.0000000 -S 1 - 1 0.0600000 1.0000000 -P 1 - 1 0.0600000 1.0000000 - -POTASSIUM -S 3 - 1 1721.1755000 0.0648747 - 2 260.0163300 0.3808593 - 3 56.6245540 0.6773681 -S 3 - 1 71.5572000 -0.1093429 - 2 15.4389400 0.1130640 - 3 4.4745510 0.9462575 -P 3 - 1 71.5572000 0.1339654 - 2 15.4389400 0.5302673 - 3 4.4745510 0.5117992 -S 3 - 1 4.1212750 -0.2699730 - 2 1.1886210 0.3646323 - 3 0.3756740 0.8107533 -P 3 - 1 4.1212750 0.01994922 - 2 1.1886210 0.43402130 - 3 0.3756740 0.64532260 -S 2 - 1 0.2445770 -0.2688250 - 2 0.0389720 1.1289830 -P 2 - 1 0.2445770 0.0003081035 - 2 0.0389720 0.9998787 -S 1 - 1 0.0160630 1.0000000 -P 1 - 1 0.0160630 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 1 0.0047000 1.0000000 - -CALCIUM -S 3 - 1 1915.4348000 0.0646240 - 2 289.5332400 0.3798380 - 3 63.1063520 0.6783290 -S 3 - 1 80.3974400 -0.1093030 - 2 17.3307500 0.1089000 - 3 5.0836240 0.9492770 -P 3 - 1 80.3974400 0.1354330 - 2 17.3307500 0.5372220 - 3 5.0836240 0.5018040 -S 3 - 1 4.7822290 -0.2816070 - 2 1.4625580 0.3410510 - 3 0.4792230 0.8381040 -P 3 - 1 4.7822290 0.0190090 - 2 1.4625580 0.4360380 - 3 0.4792230 0.6386710 -S 2 - 1 0.4396820 -0.2697050 - 2 0.0591300 1.1132930 -P 2 - 1 0.4396820 0.0003080 - 2 0.0591300 0.9998960 -S 1 - 1 0.0238970 1.0000000 -P 1 - 1 0.0238970 1.0000000 -S 1 - 1 0.0071000 1.0000000 -P 1 - 1 0.0071000 1.0000000 - - diff --git a/data/basis/6-31g b/data/basis/6-31g deleted file mode 100644 index 27dcc6dd..00000000 --- a/data/basis/6-31g +++ /dev/null @@ -1,1105 +0,0 @@ -HYDROGEN -S 3 - 1 18.7311370 0.03349460 - 2 2.8253937 0.23472695 - 3 0.6401217 0.81375733 -S 1 - 1 0.1612778 1.0000000 - -LITHIUM -S 6 - 1 642.4189200 0.0021426 - 2 96.7985150 0.0162089 - 3 22.0911210 0.0773156 - 4 6.2010703 0.2457860 - 5 1.9351177 0.4701890 - 6 0.6367358 0.3454708 -S 3 - 1 2.3249184 -0.0350917 - 2 0.6324306 -0.1912328 - 3 0.0790534 1.0839878 -P 3 - 1 2.3249184 0.0089415 - 2 0.6324306 0.1410095 - 3 0.0790534 0.9453637 -S 1 - 1 0.0359620 1.0000000 -P 1 - 1 0.0359620 1.0000000 - -BERYLLIUM -S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 -S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 -P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 -P 1 - 1 0.0823099 1.0000000 - -BORON -S 6 - 1 2068.8823000 0.0018663 - 2 310.6495700 0.0142515 - 3 70.6830330 0.0695516 - 4 19.8610800 0.2325729 - 5 6.2993048 0.4670787 - 6 2.1270270 0.3634314 -S 3 - 1 4.7279710 -0.1303938 - 2 1.1903377 -0.1307889 - 3 0.3594117 1.1309444 -P 3 - 1 4.7279710 0.0745976 - 2 1.1903377 0.3078467 - 3 0.3594117 0.7434568 -S 1 - 1 0.1267512 1.0000000 -P 1 - 1 0.1267512 1.0000000 - -CARBON -S 6 - 1 3047.5249000 0.0018347 - 2 457.3695100 0.0140373 - 3 103.9486900 0.0688426 - 4 29.2101550 0.2321844 - 5 9.2866630 0.4679413 - 6 3.1639270 0.3623120 -S 3 - 1 7.8682724 -0.1193324 - 2 1.8812885 -0.1608542 - 3 0.5442493 1.1434564 -P 3 - 1 7.8682724 0.0689991 - 2 1.8812885 0.3164240 - 3 0.5442493 0.7443083 -S 1 - 1 0.1687144 1.0000000 -P 1 - 1 0.1687144 1.0000000 - -NITROGEN -S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 -S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 -P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 -S 1 - 1 0.2120313 1.0000000 -P 1 - 1 0.2120313 1.0000000 - -OXYGEN -S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 -S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 -P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 -S 1 - 1 0.2700058 1.0000000 -P 1 - 1 0.2700058 1.0000000 - -FLUORINE -S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 -S 3 - 1 20.8479528 -0.108506975 - 2 4.80830834 -0.146451658 - 3 1.34406986 1.128688580 -P 3 - 1 20.8479528 0.0716287243 - 2 4.80830834 0.3459121030 - 3 1.34406986 0.7224699570 -S 1 - 1 0.358151393 1.0000000 -P 1 - 1 0.358151393 1.0000000 - -NEON -S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 -S 3 - 1 26.5321310 -0.107118287 - 2 6.10175501 -0.146163821 - 3 1.69627153 1.127773500 -P 3 - 1 26.5321310 0.0719095885 - 2 6.10175501 0.3495133720 - 3 1.69627153 0.7199405120 -S 1 - 1 0.44581870 1.0000000 -P 1 - 1 0.44581870 1.0000000 - -SODIUM -S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 -S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 -S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 -P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 -S 1 - 1 0.0259544 1.0000000 -P 1 - 1 0.0259544 1.0000000 - -MAGNESIUM -S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 -S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 -S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 -P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 -S 1 - 1 0.0421061 1.0000000 -P 1 - 1 0.0421061 1.0000000 - -ALUMINUM -S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 -S 6 - 1 239.6680000 -0.00292619 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.00460285 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 -S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.00144583 - 3 0.1600950 1.0927900 -P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 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1 59.3526100 -7.421452E-03 - 2 20.0218100 -2.953410E-02 - 3 8.6145610 6.731852E-02 - 4 3.6605310 4.016660E-01 - 5 1.5281110 4.926623E-01 - 6 0.6040570 1.756893E-01 -S 3 - 1 2.3792760 0.05157888 - 2 0.8858390 0.2707611 - 3 0.1285290 -1.1247700 -P 3 - 1 2.3792760 -0.1887663 - 2 0.8858390 0.1015199 - 3 0.1285290 0.9790906 -S 1 - 1 0.0451950 1.000000E+00 -P 1 - 1 0.0451950 1.00000000 -D 3 - 1 28.1914700 9.098881E-02 - 2 7.5235840 3.958208E-01 - 3 2.2712280 6.947154E-01 -D 1 - 1 0.6116030 1.0000000 - -COPPER -S 6 - 1 76794.3800000 1.748161E-03 - 2 11530.7000000 1.339602E-02 - 3 2626.5750000 6.610885E-02 - 4 740.4903000 2.298265E-01 - 5 237.3528000 4.787675E-01 - 6 81.1581800 3.530739E-01 -S 6 - 1 1610.8140000 2.364055E-03 - 2 383.6367000 3.153635E-02 - 3 124.1733000 1.269452E-01 - 4 46.7467800 -2.262840E-02 - 5 19.0656900 -6.192080E-01 - 6 7.8715670 -4.585393E-01 -P 6 - 1 1610.8140000 3.963307E-03 - 2 383.6367000 3.110223E-02 - 3 124.1733000 1.361350E-01 - 4 46.7467800 3.492914E-01 - 5 19.0656900 4.624780E-01 - 6 7.8715670 2.020102E-01 -S 6 - 1 64.4573200 -4.331075E-03 - 2 21.8521200 7.412307E-02 - 3 9.4053430 2.542108E-01 - 4 3.9991680 -2.874843E-01 - 5 1.6702970 -7.291436E-01 - 6 0.6596270 -2.113951E-01 -P 6 - 1 64.4573200 -7.523725E-03 - 2 21.8521200 -2.975687E-02 - 3 9.4053430 6.849654E-02 - 4 3.9991680 4.027141E-01 - 5 1.6702970 4.908490E-01 - 6 0.6596270 1.759268E-01 -S 3 - 1 2.6000880 0.05027577 - 2 0.9630940 0.2650040 - 3 0.1361610 -1.1201550 -P 3 - 1 2.6000880 -0.1702911 - 2 0.9630940 0.09310133 - 3 0.1361610 0.9814336 -S 1 - 1 0.0473320 1.000000E+00 -P 1 - 1 0.0473320 1.00000000 -D 3 - 1 30.8534100 9.199905E-02 - 2 8.2649850 3.985021E-01 - 3 2.4953320 6.917897E-01 -D 1 - 1 0.6676580 1.0000000 - -ZINC -S 6 - 1 82400.9400000 1.743329E-03 - 2 12372.5500000 1.335966E-02 - 3 2818.3510000 6.594365E-02 - 4 794.5717000 2.294151E-01 - 5 254.7232000 4.785453E-01 - 6 87.1388000 3.537753E-01 -S 6 - 1 1732.5690000 2.361459E-03 - 2 412.7149000 3.150177E-02 - 3 133.6780000 1.272774E-01 - 4 50.3858500 -2.145928E-02 - 5 20.5835800 -6.197652E-01 - 6 8.5059400 -4.590180E-01 -P 6 - 1 1732.5690000 3.963125E-03 - 2 412.7149000 3.113411E-02 - 3 133.6780000 1.363931E-01 - 4 50.3858500 3.501266E-01 - 5 20.5835800 4.623179E-01 - 6 8.5059400 2.004995E-01 -S 6 - 1 69.3649200 -4.440098E-03 - 2 23.6208200 7.505253E-02 - 3 10.1847100 2.533111E-01 - 4 4.3340820 -2.881897E-01 - 5 1.8109180 -7.267052E-01 - 6 0.7148410 -2.133439E-01 -P 6 - 1 69.3649200 -7.689262E-03 - 2 23.6208200 -2.997982E-02 - 3 10.1847100 7.082411E-02 - 4 4.3340820 4.046141E-01 - 5 1.8109180 4.882325E-01 - 6 0.7148410 1.751970E-01 -S 3 - 1 2.8238420 0.04898543 - 2 1.0395430 0.2592793 - 3 0.1432640 -1.1157110 -P 3 - 1 2.8238420 -0.1586763 - 2 1.0395430 0.08379327 - 3 0.1432640 0.9840547 -S 1 - 1 0.0492960 1.000000E+00 -P 1 - 1 0.0492960 1.00000000 -D 3 - 1 33.7076400 9.262648E-02 - 2 9.0611060 4.002980E-01 - 3 2.7383830 6.896608E-01 -D 1 - 1 0.7302940 1.0000000 - - diff --git a/data/basis/6-31g_star b/data/basis/6-31g_star deleted file mode 100644 index b56d1efe..00000000 --- a/data/basis/6-31g_star +++ /dev/null @@ -1,1154 +0,0 @@ -LITHIUM -S 6 - 1 642.4189200 0.0021426 - 2 96.7985150 0.0162089 - 3 22.0911210 0.0773156 - 4 6.2010703 0.2457860 - 5 1.9351177 0.4701890 - 6 0.6367358 0.3454708 -S 3 - 1 2.3249184 -0.0350917 - 2 0.6324306 -0.1912328 - 3 0.0790534 1.0839878 -P 3 - 1 2.3249184 0.0089415 - 2 0.6324306 0.1410095 - 3 0.0790534 0.9453637 -S 1 - 1 0.0359620 1.0000000 -P 1 - 1 0.0359620 1.0000000 -D 1 - 1 0.2000000 1.0000000 - -BERYLLIUM -S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 -S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 -P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 -P 1 - 1 0.0823099 1.0000000 -D 1 - 1 0.4000000 1.0000000 - -BORON -S 6 - 1 2068.8823000 0.0018663 - 2 310.6495700 0.0142515 - 3 70.6830330 0.0695516 - 4 19.8610800 0.2325729 - 5 6.2993048 0.4670787 - 6 2.1270270 0.3634314 -S 3 - 1 4.7279710 -0.1303938 - 2 1.1903377 -0.1307889 - 3 0.3594117 1.1309444 -P 3 - 1 4.7279710 0.0745976 - 2 1.1903377 0.3078467 - 3 0.3594117 0.7434568 -S 1 - 1 0.1267512 1.0000000 -P 1 - 1 0.1267512 1.0000000 -D 1 - 1 0.6000000 1.0000000 - -CARBON -S 6 - 1 3047.5249000 0.0018347 - 2 457.3695100 0.0140373 - 3 103.9486900 0.0688426 - 4 29.2101550 0.2321844 - 5 9.2866630 0.4679413 - 6 3.1639270 0.3623120 -S 3 - 1 7.8682724 -0.1193324 - 2 1.8812885 -0.1608542 - 3 0.5442493 1.1434564 -P 3 - 1 7.8682724 0.0689991 - 2 1.8812885 0.3164240 - 3 0.5442493 0.7443083 -S 1 - 1 0.1687144 1.0000000 -P 1 - 1 0.1687144 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -NITROGEN -S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 -S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 -P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 -S 1 - 1 0.2120313 1.0000000 -P 1 - 1 0.2120313 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -OXYGEN -S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 -S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 -P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 -S 1 - 1 0.2700058 1.0000000 -P 1 - 1 0.2700058 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -FLUORINE -S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 -S 3 - 1 20.8479528 -0.108506975 - 2 4.80830834 -0.146451658 - 3 1.34406986 1.128688580 -P 3 - 1 20.8479528 0.0716287243 - 2 4.80830834 0.3459121030 - 3 1.34406986 0.7224699570 -S 1 - 1 0.358151393 1.0000000 -P 1 - 1 0.358151393 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -NEON -S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 -S 3 - 1 26.5321310 -0.107118287 - 2 6.10175501 -0.146163821 - 3 1.69627153 1.127773500 -P 3 - 1 26.5321310 0.0719095885 - 2 6.10175501 0.3495133720 - 3 1.69627153 0.7199405120 -S 1 - 1 0.44581870 1.0000000 -P 1 - 1 0.44581870 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -SODIUM -S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 -S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 -S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 -P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 -S 1 - 1 0.0259544 1.0000000 -P 1 - 1 0.0259544 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -MAGNESIUM -S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 -S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 -S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 -P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 -S 1 - 1 0.0421061 1.0000000 -P 1 - 1 0.0421061 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -ALUMINUM -S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 -S 6 - 1 239.6680000 -0.00292619 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.00460285 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 -S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.00144583 - 3 0.1600950 1.0927900 -P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 -S 1 - 1 0.0556577 1.0000000 -P 1 - 1 0.0556577 1.0000000 -D 1 - 1 0.3250000 1.0000000 - -SILICON -S 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 -S 6 - 1 292.7180000 -0.00278094 - 2 69.8731000 -0.03571460 - 3 22.3363000 -0.11498500 - 4 8.1503900 0.09356340 - 5 3.1345800 0.60301700 - 6 1.2254300 0.41895900 -P 6 - 1 292.7180000 0.00443826 - 2 69.8731000 0.03266790 - 3 22.3363000 0.13472100 - 4 8.1503900 0.32867800 - 5 3.1345800 0.44964000 - 6 1.2254300 0.26137200 -S 3 - 1 1.7273800 -0.24463000 - 2 0.5729220 0.00431572 - 3 0.2221920 1.09818000 -P 3 - 1 1.7273800 -0.01779510 - 2 0.5729220 0.25353900 - 3 0.2221920 0.80066900 -S 1 - 1 0.0778369 1.00000000 -P 1 - 1 0.0778369 1.00000000 -D 1 - 1 0.4500000 1.0000000 - -PHOSPHORUS -S 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 -S 6 - 1 339.4780000 -0.00278217 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.00456462 - 2 81.0101000 0.03369360 - 3 25.8780000 0.13975500 - 4 9.4522100 0.33936200 - 5 3.6656600 0.45092100 - 6 1.4674600 0.23858600 -S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 -P 3 - 1 2.1562300 -0.01776530 - 2 0.7489970 0.27405800 - 3 0.2831450 0.78542100 -S 1 - 1 0.0998317 1.0000000 -P 1 - 1 0.0998317 1.00000000 -D 1 - 1 0.5500000 1.0000000 - -SULFUR -S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 -S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 -S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 -P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 -S 1 - 1 0.1171670 1.0000000 -P 1 - 1 0.1171670 1.0000000 -D 1 - 1 0.6500000 1.0000000 - -CHLORINE -S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 -S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 -S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 -P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 -S 1 - 1 0.1426570 1.0000000 -P 1 - 1 0.1426570 1.0000000 -D 1 - 1 0.7500000 1.0000000 - -ARGON -S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 -S 6 - 1 575.8910000 -0.00215972 - 2 136.8160000 -0.02907750 - 3 43.8098000 -0.11082700 - 4 16.2094000 0.02769990 - 5 6.4608400 0.57761300 - 6 2.6511400 0.48868800 -P 6 - 1 575.8910000 0.00380665 - 2 136.8160000 0.02923050 - 3 43.8098000 0.12646700 - 4 16.2094000 0.32351000 - 5 6.4608400 0.45489600 - 6 2.6511400 0.25663000 -S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 -P 3 - 1 3.8602800 -0.01591970 - 2 1.4137300 0.32464600 - 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3 1619.5910000 6.736122E-02 - 4 456.3379000 2.330552E-01 - 5 146.0606000 4.806316E-01 - 6 49.7579100 3.474802E-01 -S 6 - 1 968.1484000 2.410599E-03 - 2 230.2821000 3.207243E-02 - 3 74.1459100 1.245942E-01 - 4 27.6410700 -3.482177E-02 - 5 11.1147500 -6.167374E-01 - 6 4.5431130 -4.509844E-01 -P 6 - 1 968.1484000 3.995005E-03 - 2 230.2821000 3.104061E-02 - 3 74.1459100 1.347747E-01 - 4 27.6410700 3.437279E-01 - 5 11.1147500 4.628759E-01 - 6 4.5431130 2.135547E-01 -S 6 - 1 37.6405000 -3.233199E-03 - 2 12.2823800 7.130744E-02 - 3 5.2333660 2.543820E-01 - 4 2.2089500 -2.933887E-01 - 5 0.9178800 -7.415695E-01 - 6 0.3634120 -1.909410E-01 -P 6 - 1 37.6405000 -6.494056E-03 - 2 12.2823800 -2.753453E-02 - 3 5.2333660 5.516284E-02 - 4 2.2089500 3.879672E-01 - 5 0.9178800 5.090258E-01 - 6 0.3634120 1.803840E-01 -S 3 - 1 1.3927810 6.139703E-02 - 2 0.5439130 3.061130E-01 - 3 0.0914760 -1.154890E+00 -P 3 - 1 1.3927810 -0.1891265 - 2 0.5439130 0.08005453 - 3 0.0914760 0.9877399 -S 1 - 1 0.0343120 1.000000E+00 -P 1 - 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5 1.0283080 5.047823E-01 - 6 0.4072500 1.790290E-01 -S 3 - 1 1.5714640 0.05892219 - 2 0.6055800 0.2976055 - 3 0.0985610 -1.1475060 -P 3 - 1 1.5714640 -0.1930100 - 2 0.6055800 0.0960562 - 3 0.0985610 0.9817609 -S 1 - 1 0.0364590 1.000000E+00 -P 1 - 1 0.0364590 1.0000000 -D 3 - 1 18.4193000 8.650816E-02 - 2 4.8126610 3.826699E-01 - 3 1.4464470 7.093772E-01 -D 1 - 1 0.4004130 1.000000E+00 -F 1 - 1 0.8000000 1.000000E+00 - -MANGANESE -S 6 - 1 56347.1400000 1.771580E-03 - 2 8460.9430000 1.357081E-02 - 3 1927.3250000 6.690605E-02 - 4 543.2343000 2.318541E-01 - 5 173.9905000 4.799046E-01 - 6 59.3600500 3.495737E-01 -S 6 - 1 1165.4120000 2.388751E-03 - 2 277.3276000 3.181708E-02 - 3 89.4727800 1.254670E-01 - 4 33.4825600 -2.955431E-02 - 5 13.5403700 -6.175160E-01 - 6 5.5579720 -4.544458E-01 -P 6 - 1 1165.4120000 3.977318E-03 - 2 277.3276000 3.103112E-02 - 3 89.4727800 1.351894E-01 - 4 33.4825600 3.457387E-01 - 5 13.5403700 4.629205E-01 - 6 5.5579720 2.090592E-01 -S 6 - 1 45.8353200 -3.665856E-03 - 2 15.1877700 7.231971E-02 - 3 6.5007100 2.544486E-01 - 4 2.7515830 -2.910380E-01 - 5 1.1454040 -7.359860E-01 - 6 0.4536870 -1.997617E-01 -P 6 - 1 45.8353200 -6.887578E-03 - 2 15.1877700 -2.846816E-02 - 3 6.5007100 6.031832E-02 - 4 2.7515830 3.938961E-01 - 5 1.1454040 5.013769E-01 - 6 0.4536870 1.792264E-01 -S 3 - 1 1.7579990 0.05628572 - 2 0.6670220 0.2897491 - 3 0.1051290 -1.1406530 -P 3 - 1 1.7579990 -0.5035024 - 2 0.6670220 0.2345011 - 3 0.1051290 0.9141257 -S 1 - 1 0.0384180 1.000000E+00 -P 1 - 1 0.0384180 1.00000000 -D 3 - 1 20.9435500 8.672702E-02 - 2 5.5104860 3.841883E-01 - 3 1.6650380 7.069071E-01 -D 1 - 1 0.4617330 1.000000E+00 -F 1 - 1 0.8000000 1.000000E+00 - -IRON -S 6 - 1 61132.6200000 1.766111E-03 - 2 9179.3420000 1.353038E-02 - 3 2090.8570000 6.673128E-02 - 4 589.2479000 2.314823E-01 - 5 188.7543000 4.797058E-01 - 6 64.4462900 3.501976E-01 -S 6 - 1 1259.9800000 2.438014E-03 - 2 299.8761000 3.224048E-02 - 3 96.8491700 1.265724E-01 - 4 36.3102000 -3.139902E-02 - 5 14.7299600 -6.207593E-01 - 6 6.0660750 -4.502914E-01 -P 6 - 1 1259.9800000 4.028019E-03 - 2 299.8761000 3.144647E-02 - 3 96.8491700 1.368317E-01 - 4 36.3102000 3.487236E-01 - 5 14.7299600 4.617931E-01 - 6 6.0660750 2.043058E-01 -S 6 - 1 50.4348500 -3.873256E-03 - 2 16.8392900 7.196598E-02 - 3 7.1920860 2.556591E-01 - 4 3.0534200 -2.882837E-01 - 5 1.2736430 -7.342822E-01 - 6 0.5040910 -2.049353E-01 -P 6 - 1 50.4348500 -7.017128E-03 - 2 16.8392900 -2.877660E-02 - 3 7.1920860 6.181383E-02 - 4 3.0534200 3.954946E-01 - 5 1.2736430 4.989059E-01 - 6 0.5040910 1.791251E-01 -S 3 - 1 1.9503160 0.05694869 - 2 0.7367210 0.2882915 - 3 0.1141770 -1.1381590 -P 3 - 1 1.9503160 -0.4593796 - 2 0.7367210 0.2852139 - 3 0.1141770 0.9076485 -S 1 - 1 0.0411480 1.000000E+00 -P 1 - 1 0.0411480 1.00000000 -D 3 - 1 23.1499400 8.876935E-02 - 2 6.1223680 3.896319E-01 - 3 1.8466010 7.014816E-01 -D 1 - 1 0.5043610 1.000000E+00 -F 1 - 1 0.8000000 1.000000E+00 - -COBALT -S 6 - 1 66148.9900000 1.759787E-03 - 2 9933.0770000 1.348162E-02 - 3 2262.8160000 6.649342E-02 - 4 637.9154000 2.307939E-01 - 5 204.4122000 4.792919E-01 - 6 69.8253800 3.514097E-01 -S 6 - 1 1378.8410000 2.376276E-03 - 2 328.2694000 3.167450E-02 - 3 106.0946000 1.262888E-01 - 4 39.8327500 -2.584552E-02 - 5 16.1862200 -6.183491E-01 - 6 6.6677880 -4.567008E-01 -P 6 - 1 1378.8410000 3.971488E-03 - 2 328.2694000 3.108174E-02 - 3 106.0946000 1.357439E-01 - 4 39.8327500 3.476827E-01 - 5 16.1862200 4.626340E-01 - 6 6.6677880 2.051632E-01 -S 6 - 1 54.5235500 -3.993004E-03 - 2 18.2978300 7.409663E-02 - 3 7.8673480 2.542000E-01 - 4 3.3405340 -2.921657E-01 - 5 1.3937560 -7.318703E-01 - 6 0.5513260 -2.040784E-01 -P 6 - 1 54.5235500 -7.290772E-03 - 2 18.2978300 -2.926027E-02 - 3 7.8673480 6.564150E-02 - 4 3.3405340 4.000652E-01 - 5 1.3937560 4.950236E-01 - 6 0.5513260 1.758240E-01 -S 3 - 1 2.1519470 0.05379843 - 2 0.8110630 0.2759971 - 3 0.1210170 -1.1296920 -P 3 - 1 2.1519470 -0.2165496 - 2 0.8110630 0.1240488 - 3 0.1210170 0.9724064 -S 1 - 1 0.0430370 1.000000E+00 -P 1 - 1 0.0430370 1.00000000 -D 3 - 1 25.5930600 9.004748E-02 - 2 6.8009900 3.931703E-01 - 3 2.0516470 6.976844E-01 -D 1 - 1 0.5556710 1.000000E+00 -F 1 - 1 0.8000000 1.000000E+00 - -NICKEL -S 6 - 1 71396.3500000 1.753003E-03 - 2 10720.8400000 1.343122E-02 - 3 2442.1290000 6.627041E-02 - 4 688.4265000 2.302508E-01 - 5 220.6153000 4.790186E-01 - 6 75.3937300 3.523444E-01 -S 6 - 1 1492.5320000 2.370714E-03 - 2 355.4013000 3.160566E-02 - 3 114.9534000 1.266335E-01 - 4 43.2204300 -2.417037E-02 - 5 17.5971000 -6.187775E-01 - 6 7.2577650 -4.576770E-01 -P 6 - 1 1492.5320000 3.967554E-03 - 2 355.4013000 3.109479E-02 - 3 114.9534000 1.359517E-01 - 4 43.2204300 3.485136E-01 - 5 17.5971000 4.625498E-01 - 6 7.2577650 2.035186E-01 -S 6 - 1 59.3526100 -4.162002E-03 - 2 20.0218100 7.425111E-02 - 3 8.6145610 2.541360E-01 - 4 3.6605310 -2.903477E-01 - 5 1.5281110 -7.302121E-01 - 6 0.6040570 -2.076057E-01 -P 6 - 1 59.3526100 -7.421452E-03 - 2 20.0218100 -2.953410E-02 - 3 8.6145610 6.731852E-02 - 4 3.6605310 4.016660E-01 - 5 1.5281110 4.926623E-01 - 6 0.6040570 1.756893E-01 -S 3 - 1 2.3792760 0.05157888 - 2 0.8858390 0.2707611 - 3 0.1285290 -1.1247700 -P 3 - 1 2.3792760 -0.1887663 - 2 0.8858390 0.1015199 - 3 0.1285290 0.9790906 -S 1 - 1 0.0451950 1.000000E+00 -P 1 - 1 0.0451950 1.00000000 -D 3 - 1 28.1914700 9.098881E-02 - 2 7.5235840 3.958208E-01 - 3 2.2712280 6.947154E-01 -D 1 - 1 0.6116030 1.000000E+00 -F 1 - 1 0.8000000 1.000000E+00 - -COPPER -S 6 - 1 76794.3800000 1.748161E-03 - 2 11530.7000000 1.339602E-02 - 3 2626.5750000 6.610885E-02 - 4 740.4903000 2.298265E-01 - 5 237.3528000 4.787675E-01 - 6 81.1581800 3.530739E-01 -S 6 - 1 1610.8140000 2.364055E-03 - 2 383.6367000 3.153635E-02 - 3 124.1733000 1.269452E-01 - 4 46.7467800 -2.262840E-02 - 5 19.0656900 -6.192080E-01 - 6 7.8715670 -4.585393E-01 -P 6 - 1 1610.8140000 3.963307E-03 - 2 383.6367000 3.110223E-02 - 3 124.1733000 1.361350E-01 - 4 46.7467800 3.492914E-01 - 5 19.0656900 4.624780E-01 - 6 7.8715670 2.020102E-01 -S 6 - 1 64.4573200 -4.331075E-03 - 2 21.8521200 7.412307E-02 - 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6 6614.9550000 -0.0053685 - 7 2579.1990000 -0.0157124 - 8 1068.8490000 -0.0412257 - 9 465.1045000 -0.0940641 - 10 210.4130000 -0.1719964 - 11 97.6162900 -0.1958500 - 12 44.3802000 0.0453244 - 13 21.4230800 0.5244522 - 14 10.3089100 0.5006010 - 15 4.5536450 0.0894769 - 16 2.1328210 -0.0021743 - 17 0.9296970 0.0021375 - 18 0.1921470 -0.0004691 - 19 0.0875950 0.0004303 - 20 0.0377020 -0.0002165 - 21 0.0150810 0.0000591 -S 21 - 1 5820021.0000000 0.0000010 - 2 871523.4000000 0.0000078 - 3 198335.0000000 0.0000408 - 4 56176.3100000 0.0001723 - 5 18325.8200000 0.0006259 - 6 6614.9550000 0.0020329 - 7 2579.1990000 0.0059546 - 8 1068.8490000 0.0157669 - 9 465.1045000 0.0363754 - 10 210.4130000 0.0689273 - 11 97.6162900 0.0823733 - 12 44.3802000 -0.0200931 - 13 21.4230800 -0.3253008 - 14 10.3089100 -0.4602086 - 15 4.5536450 0.1633908 - 16 2.1328210 0.7299936 - 17 0.9296970 0.3766747 - 18 0.1921470 0.0150817 - 19 0.0875950 -0.0082240 - 20 0.0377020 0.0034484 - 21 0.0150810 -0.0008762 -S 21 - 1 5820021.0000000 -0.0000002 - 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18 0.1921470 -1.6575130 - 19 0.0875950 0.7510888 - 20 0.0377020 0.7349184 - 21 0.0150810 0.0732319 -S 21 - 1 5820021.0000000 -0.0000007 - 2 871523.4000000 -0.0000059 - 3 198335.0000000 -0.0000301 - 4 56176.3100000 -0.0001330 - 5 18325.8200000 -0.0004566 - 6 6614.9550000 -0.0015896 - 7 2579.1990000 -0.0042814 - 8 1068.8490000 -0.0125846 - 9 465.1045000 -0.0255662 - 10 210.4130000 -0.0582753 - 11 97.6162900 -0.0503483 - 12 44.3802000 -0.0200286 - 13 21.4230800 0.3614371 - 14 10.3089100 0.3696434 - 15 4.5536450 -0.2753528 - 16 2.1328210 -2.0987060 - 17 0.9296970 2.4645301 - 18 0.1921470 -0.1095107 - 19 0.0875950 -1.7612880 - 20 0.0377020 1.5307360 - 21 0.0150810 -0.0774783 -P 15 - 1 10684.5800000 0.0001714 - 2 2530.9030000 0.0015087 - 3 821.4820000 0.0084368 - 4 313.2522000 0.0348961 - 5 132.1094000 0.1099359 - 6 59.5875100 0.2520564 - 7 28.0039900 0.3832784 - 8 13.5042500 0.3078260 - 9 6.4018810 0.0865115 - 10 2.9857690 0.0040822 - 11 1.3369020 0.0015857 - 12 0.5499610 -0.0002323 - 13 0.2199840 0.0001958 - 14 0.0879940 -0.0000878 - 15 0.0351980 0.0000274 -P 15 - 1 10684.5800000 -0.0000641 - 2 2530.9030000 -0.0005638 - 3 821.4820000 -0.0031804 - 4 313.2522000 -0.0133103 - 5 132.1094000 -0.0433634 - 6 59.5875100 -0.1037319 - 7 28.0039900 -0.1690002 - 8 13.5042500 -0.1128672 - 9 6.4018810 0.1963898 - 10 2.9857690 0.4829795 - 11 1.3369020 0.3967617 - 12 0.5499610 0.0941104 - 13 0.2199840 -0.0015306 - 14 0.0879940 0.0025479 - 15 0.0351980 -0.0006797 -P 15 - 1 10684.5800000 0.0000168 - 2 2530.9030000 0.0001482 - 3 821.4820000 0.0008338 - 4 313.2522000 0.0035065 - 5 132.1094000 0.0114135 - 6 59.5875100 0.0275640 - 7 28.0039900 0.0451462 - 8 13.5042500 0.0303909 - 9 6.4018810 -0.0664651 - 10 2.9857690 -0.1615315 - 11 1.3369020 -0.1364279 - 12 0.5499610 0.1165787 - 13 0.2199840 0.5468360 - 14 0.0879940 0.4149079 - 15 0.0351980 0.0795438 -P 15 - 1 10684.5800000 -0.0000360 - 2 2530.9030000 -0.0003183 - 3 821.4820000 -0.0017874 - 4 313.2522000 -0.0075341 - 5 132.1094000 -0.0244969 - 6 59.5875100 -0.0593045 - 7 28.0039900 -0.0983075 - 8 13.5042500 -0.0757965 - 9 6.4018810 0.1881581 - 10 2.9857690 0.4690391 - 11 1.3369020 -0.0399937 - 12 0.5499610 -0.8182209 - 13 0.2199840 -0.2206737 - 14 0.0879940 0.5382072 - 15 0.0351980 0.3628488 -P 15 - 1 10684.5800000 0.0000420 - 2 2530.9030000 0.0003788 - 3 821.4820000 0.0020876 - 4 313.2522000 0.0089761 - 5 132.1094000 0.0286258 - 6 59.5875100 0.0708920 - 7 28.0039900 0.1149481 - 8 13.5042500 0.1174631 - 9 6.4018810 -0.3365914 - 10 2.9857690 -0.6406425 - 11 1.3369020 0.7452954 - 12 0.5499610 0.7015721 - 13 0.2199840 -1.1502840 - 14 0.0879940 -0.0568782 - 15 0.0351980 0.8428301 -D 10 - 1 305.0115000 0.0010250 - 2 91.4000300 0.0088467 - 3 34.9582900 0.0406831 - 4 14.8369700 0.1232399 - 5 6.6807480 0.2479330 - 6 3.0290260 0.3308668 - 7 1.3348390 0.3173635 - 8 0.5586080 0.2230148 - 9 0.2117430 0.0809221 - 10 0.0846970 0.0035432 -D 10 - 1 305.0115000 -0.0013860 - 2 91.4000300 -0.0120163 - 3 34.9582900 -0.0559640 - 4 14.8369700 -0.1760541 - 5 6.6807480 -0.3491389 - 6 3.0290260 -0.2730933 - 7 1.3348390 0.2110472 - 8 0.5586080 0.5180431 - 9 0.2117430 0.2610813 - 10 0.0846970 0.0202449 -D 10 - 1 305.0115000 0.0015239 - 2 91.4000300 0.0136362 - 3 34.9582900 0.0625750 - 4 14.8369700 0.2169856 - 5 6.6807480 0.4015913 - 6 3.0290260 -0.1695897 - 7 1.3348390 -0.7039918 - 8 0.5586080 0.1308419 - 9 0.2117430 0.5940125 - 10 0.0846970 0.1801863 -D 10 - 1 305.0115000 -0.0017946 - 2 91.4000300 -0.0175296 - 3 34.9582900 -0.0760590 - 4 14.8369700 -0.3077546 - 5 6.6807480 -0.4047826 - 6 3.0290260 0.8631571 - 7 1.3348390 0.1240994 - 8 0.5586080 -0.9362263 - 9 0.2117430 0.3962795 - 10 0.0846970 0.5183450 -F 6 - 1 16.5744000 0.0455715 - 2 6.5695000 0.2153603 - 3 2.6039000 0.4696477 - 4 1.0321000 0.4040690 - 5 0.4091000 0.1630365 - 6 0.1621000 0.0236161 -F 6 - 1 16.5744000 -0.0941222 - 2 6.5695000 -0.4366455 - 3 2.6039000 -0.3740533 - 4 1.0321000 0.4286155 - 5 0.4091000 0.4724145 - 6 0.1621000 0.0987123 - - diff --git a/data/basis/ano-roos-tz b/data/basis/ano-roos-tz deleted file mode 100644 index ef9302d1..00000000 --- a/data/basis/ano-roos-tz +++ /dev/null @@ -1,6631 +0,0 @@ -HYDROGEN -S 8 - 1 188.6144500 0.0009639 - 2 28.2765960 0.0074920 - 3 6.4248300 0.0375954 - 4 1.8150410 0.1433950 - 5 0.5910630 0.3486363 - 6 0.2121490 0.4382974 - 7 0.0798910 0.1651066 - 8 0.0279620 0.0210229 -S 8 - 1 188.6144500 -0.0013119 - 2 28.2765960 -0.0103451 - 3 6.4248300 -0.0504953 - 4 1.8150410 -0.2073855 - 5 0.5910630 -0.4350885 - 6 0.2121490 -0.0247297 - 7 0.0798910 0.3225260 - 8 0.0279620 0.7072754 -S 8 - 1 188.6144500 0.0024224 - 2 28.2765960 0.0203382 - 3 6.4248300 0.0896394 - 4 1.8150410 0.4422907 - 5 0.5910630 0.5757144 - 6 0.2121490 -0.9802890 - 7 0.0798910 -0.6721538 - 8 0.0279620 1.1417685 -S 8 - 1 188.6144500 -0.01157010 - 2 28.2765960 -0.08371540 - 3 6.4248300 -0.44516630 - 4 1.8150410 -1.14627100 - 5 0.5910630 2.50318710 - 6 0.2121490 -1.58284930 - 7 0.0798910 0.03096569 - 8 0.0279620 0.30862864 -P 4 - 1 2.3050000 0.1127902 - 2 0.8067500 0.4185075 - 3 0.2823620 0.4700077 - 4 0.0988270 0.1826260 -P 4 - 1 2.3050000 -0.2108688 - 2 0.8067500 -0.5943796 - 3 0.2823620 0.0896889 - 4 0.0988270 0.8611634 -P 4 - 1 2.3050000 0.7599501 - 2 0.8067500 0.1646159 - 3 0.2823620 -1.3710140 - 4 0.0988270 1.0593155 -D 3 - 1 1.8190000 0.2705134 - 2 0.7276000 0.5510125 - 3 0.2910400 0.3310866 -D 3 - 1 1.8190000 -0.7938035 - 2 0.7276000 -0.0914252 - 3 0.2910400 0.8620033 - -HELIUM -S 9 - 1 1149.2705000 0.00035774 - 2 172.0445700 0.00277289 - 3 39.0804650 0.01429838 - 4 11.0361730 0.05586749 - 5 3.5641520 0.16336284 - 6 1.2404430 0.33133146 - 7 0.4473160 0.41429728 - 8 0.1642060 0.18903228 - 9 0.0574720 0.00515606 -S 9 - 1 1149.2705000 -0.00053060 - 2 172.0445700 -0.00403300 - 3 39.0804650 -0.02258040 - 4 11.0361730 -0.10262550 - 5 3.5641520 -0.45771141 - 6 1.2404430 -0.60596530 - 7 0.4473160 0.57131336 - 8 0.1642060 0.54758341 - 9 0.0574720 0.01165900 -S 9 - 1 1149.2705000 0.00070544 - 2 172.0445700 0.00705199 - 3 39.0804650 0.03126037 - 4 11.0361730 0.32197965 - 5 3.5641520 1.00474880 - 6 1.2404430 -1.29080400 - 7 0.4473160 -0.47258960 - 8 0.1642060 0.95308829 - 9 0.0574720 0.05061692 -S 9 - 1 1149.2705000 -0.0004722 - 2 172.0445700 -0.0104722 - 3 39.0804650 -0.0194099 - 4 11.0361730 -0.7127356 - 5 3.5641520 -0.0101329 - 6 1.2404430 1.9343339 - 7 0.4473160 -2.5416590 - 8 0.1642060 0.8981405 - 9 0.0574720 0.5439594 -P 4 - 1 4.5500000 0.08926060 - 2 1.5925000 0.38050238 - 3 0.5573750 0.44912372 - 4 0.1950810 0.27765440 -P 4 - 1 4.5500000 -0.18673500 - 2 1.5925000 -0.51173450 - 3 0.5573750 -0.19815060 - 4 0.1950810 0.99587976 -P 4 - 1 4.5500000 0.85489228 - 2 1.5925000 0.10926707 - 3 0.5573750 -1.26381200 - 4 0.1950810 0.90243325 -D 3 - 1 3.4000000 0.28055213 - 2 1.3600000 0.56558317 - 3 0.5440000 0.30332967 -D 3 - 1 3.4000000 -0.95147161 - 2 1.3600000 0.18505878 - 3 0.5440000 0.69874000 - -LITHIUM -S 14 - 1 9497.9344000 0.0000747 - 2 1416.8112000 0.0005836 - 3 321.4599400 0.0030610 - 4 91.1241630 0.0126011 - 5 29.9998910 0.0423472 - 6 11.0176310 0.1147580 - 7 4.3728010 0.2393659 - 8 1.8312560 0.3575918 - 9 0.8022610 0.3033758 - 10 0.3626480 0.0863793 - 11 0.1139950 0.0026439 - 12 0.0512370 0.0012170 - 13 0.0224680 0.0005620 - 14 0.0078600 0.0000197 -S 14 - 1 9497.9344000 -0.0000110 - 2 1416.8112000 -0.0000857 - 3 321.4599400 -0.0004507 - 4 91.1241630 -0.0018630 - 5 29.9998910 -0.0063575 - 6 11.0176310 -0.0177673 - 7 4.3728010 -0.0397968 - 8 1.8312560 -0.0701282 - 9 0.8022610 -0.1029469 - 10 0.3626480 -0.0937078 - 11 0.1139950 0.2201288 - 12 0.0512370 0.5933774 - 13 0.0224680 0.2945275 - 14 0.0078600 0.0249503 -S 14 - 1 9497.9344000 0.0000064 - 2 1416.8112000 0.0000489 - 3 321.4599400 0.0002658 - 4 91.1241630 0.0010685 - 5 29.9998910 0.0039771 - 6 11.0176310 0.0112030 - 7 4.3728010 0.0312189 - 8 1.8312560 0.0616508 - 9 0.8022610 0.1506502 - 10 0.3626480 0.1874783 - 11 0.1139950 -1.0941070 - 12 0.0512370 -0.2924223 - 13 0.0224680 0.8480944 - 14 0.0078600 0.4480009 -S 14 - 1 9497.9344000 -0.0000401 - 2 1416.8112000 -0.0003102 - 3 321.4599400 -0.0016465 - 4 91.1241630 -0.0066395 - 5 29.9998910 -0.0226602 - 6 11.0176310 -0.0582447 - 7 4.3728010 -0.1222607 - 8 1.8312560 -0.1352471 - 9 0.8022610 -0.0542651 - 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2 368.47859205 0.66243637420E-01 - 3 117.22978849 0.26495610385 - 4 42.648909248 0.53839160587 - 5 16.087225096 0.36579387888 -P 3 - 1 8.6352810058 0.34248787366 - 2 3.5613665502 0.57500678213 - 3 1.5292626609 0.24330394172 -P 1 - 1 0.53064294848 1.0000000 -P 1 - 1 0.15702758965 1.0000000 -D 4 - 1 104.85518642 0.22650147581D-01 - 2 30.281143688 0.13455483230 - 3 10.651394267 0.36474454537 - 4 3.8699456233 0.49044587056 -D 1 - 1 1.3240876762 1.0000000 - -KRYPTON -S 6 - 1 120165.6487500 0.0014294234496 - 2 18042.5001690 0.0109595970200 - 3 4105.1800388 0.0544796474700 - 4 1159.4447248 0.19081239122 - 5 378.13810346 0.39140445949 - 6 130.67610045 0.31007346689 -S 3 - 1 250.96373353 -0.11258604011 - 2 30.265930380 0.64816322524 - 3 12.668110757 0.44240238994 -S 3 - 1 22.697940101 -0.22391964908 - 2 3.8673017398 0.74060953026 - 3 1.8013706671 0.40803658445 -S 1 - 1 0.40308639136 1.0000000 -S 1 - 1 0.15170527749 1.0000000 -P 5 - 1 1668.5736623 0.86215009803E-02 - 2 394.13862798 0.65665506884E-01 - 3 125.46644854 0.26366576697 - 4 45.704992729 0.53867658574 - 5 17.270133229 0.36865167502 -P 3 - 1 9.2699487770 0.34346189015 - 2 3.8364617719 0.57784776196 - 3 1.6467163312 0.23075615197 -P 1 - 1 0.61479686489 1.0000000 -P 1 - 1 0.18319467414 1.0000000 -D 4 - 1 115.55868603 0.21945485333D-01 - 2 33.477985864 0.13211212879 - 3 11.834450207 0.36333306964 - 4 4.3408254894 0.49300484446 -D 1 - 1 1.5079273157 1.0000000 - diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml index d3239e27..84763c0f 100644 --- a/ocaml/qp_create_ezfio_from_xyz.ml +++ b/ocaml/qp_create_ezfio_from_xyz.ml @@ -55,12 +55,34 @@ let run ?o b c m xyz_file = begin match (String.lsplit2 ~on:':' elem_and_basis_name) with | None -> (* Principal basis *) - begin - let new_channel = In_channel.create - (Qpackage.root ^ "/data/basis/" ^ elem_and_basis_name) + let basis = elem_and_basis_name in + let command = + let rec apply accu = function + | [] -> accu + | atom::rest -> + let new_accu = + accu ^ " " ^ (Element.to_string atom) + in + apply new_accu rest in - List.iter nuclei ~f:(fun x-> - let key = Element.to_string x.Atom.element + let accu = + Qpackage.root ^ "/scripts/get_basis.sh \"" ^ basis ^"\"" + in + List.map nuclei ~f:(fun x -> x.Atom.element) + |> apply accu + in + begin + let filename = + Unix.open_process_in command + |> In_channel.input_all + |> String.strip + in + let new_channel = + In_channel.create filename + in + Unix.unlink filename; + List.iter nuclei ~f:(fun elem-> + let key = Element.to_string elem.Atom.element in match Hashtbl.add basis_table ~key:key ~data:new_channel with | `Ok -> () @@ -72,17 +94,31 @@ let run ?o b c m xyz_file = let elem = Element.of_string key and basis = String.lowercase basis in - let new_channel = In_channel.create - (Qpackage.root ^ "/data/basis/" ^ basis) + let key = Element.to_string elem in - match Hashtbl.add basis_table ~key:key ~data:new_channel with - | `Ok -> () - | `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem)) - end + let command = + Qpackage.root ^ "/scripts/get_basis.sh \"" ^ basis ^ "\"" + ^ " " ^ key + in + begin + let filename = + Unix.open_process_in command + |> In_channel.input_all + |> String.strip + in + let new_channel = + In_channel.create filename + in + Unix.unlink filename; + match Hashtbl.add basis_table ~key:key ~data:new_channel with + | `Ok -> () + | `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem)) + end + end end; build_basis rest in - String.split ~on:' ' b + String.split ~on:'|' b |> List.rev_map ~f:String.strip |> build_basis; @@ -146,9 +182,12 @@ let run ?o b c m xyz_file = | End_of_file -> begin let alt_channel = basis_channel x.Atom.element in - Basis.read_element alt_channel i x.Atom.element + try + Basis.read_element alt_channel i x.Atom.element + with + End_of_file -> failwith + ("Element "^(Element.to_string x.Atom.element)^" not found") end - | x -> raise x ) |> List.concat in @@ -231,7 +270,7 @@ The basis set is defined as a single string if all the atoms are taken from the same basis set, otherwise specific elements can be defined as follows: - -b \"cc-pcvdz H:cc-pvdz C:6-31g\" + -b \"cc-pcvdz | H:cc-pvdz | C:6-31g\" ") spec diff --git a/scripts/get_basis.sh b/scripts/get_basis.sh new file mode 100755 index 00000000..9e5c0420 --- /dev/null +++ b/scripts/get_basis.sh @@ -0,0 +1,37 @@ +#!/bin/bash +# +# get_basis.sh +# +# Uses the EMSL_api.py to get the basis set: +# https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local +# +# Prints in stdout the name of a temporary file containing the basis set. +# + +export EMSL_API_ROOT="${QPACKAGE_ROOT}"/EMSL_Basis/ +export PYTHONPATH="${EMSL_API_ROOT}":${PYTHONPATH} + +basis="$1" +shift +atoms="" + +for atom in $@ +do + atoms+="--atom ${atom} " +done + +tmpfile=$(tempfile) +if [[ $? -ne 0 ]] +then + echo "==================================================" 1>& 2 + echo "Unable to create temporary file $tmpfile" 1>& 2 + echo "==================================================" 1>& 2 + echo "ERROR" + exit 1 +fi +${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" $atoms + + + + + diff --git a/scripts/install_emsl.sh b/scripts/install_emsl.sh new file mode 100755 index 00000000..58ad9136 --- /dev/null +++ b/scripts/install_emsl.sh @@ -0,0 +1,13 @@ +#!/bin/bash +# +# Installs EMSL_Basis_Set_Exchange_Local +# Mon Jan 12 12:57:19 CET 2015 + +BASE="EMSL_Basis_Set_Exchange_Local" +URL="https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local/archive/master.tar.gz" + +${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/EMSL_Basis.tar.gz +tar -zxf EMSL_Basis.tar.gz && rm EMSL_Basis.tar.gz ||exit 1 +mv EMSL_Basis_Set_Exchange_Local-master EMSL_Basis + + diff --git a/setup_environment.sh b/setup_environment.sh index bc300076..4df28231 100755 --- a/setup_environment.sh +++ b/setup_environment.sh @@ -22,15 +22,22 @@ then fi +if [[ -z ${OCAMLBREW_BASE} ]] +then + export OCAMLBREW_BASE="$HOME/ocamlbrew" +fi + cat << EOF > quantum_package.rc export IRPF90=${IRPF90} +export OCAMLBREW_BASE=${OCAMLBREW_BASE} export QPACKAGE_ROOT=${QPACKAGE_ROOT} export PYTHONPATH=\${PYTHONPATH}:\${QPACKAGE_ROOT}/scripts export PATH=\${PATH}:\${QPACKAGE_ROOT}/scripts export PATH=\${PATH}:\${QPACKAGE_ROOT}/bin export PATH=\${PATH}:\${QPACKAGE_ROOT}/ocaml export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache" -source \${QPACKAGE_ROOT}/bin/irpman > /dev/null +source "\${QPACKAGE_ROOT}/bin/irpman" > /dev/null +source "\${OCAMLBREW_BASE}"/ocaml-4*/etc/ocamlbrew.bashrc EOF source quantum_package.rc