diff --git a/examples/auxbasis.Be.VDZ-F12_OPTRI b/examples/auxbasis.Be.VDZ-F12_OPTRI deleted file mode 100644 index 15fc1e1..0000000 --- a/examples/auxbasis.Be.VDZ-F12_OPTRI +++ /dev/null @@ -1,33 +0,0 @@ -1 16 -S 1 1.00 - 0.8779700 1.0000000 -S 1 1.00 - 0.4595400 1.0000000 -S 1 1.00 - 0.1143600 1.0000000 -S 1 1.00 - 0.0291500 1.0000000 -P 1 1.00 - 0.9745900 1.0000000 -P 1 1.00 - 0.2901600 1.0000000 -P 1 1.00 - 0.0941200 1.0000000 -P 1 1.00 - 0.0323000 1.0000000 -D 1 1.00 - 0.8795200 1.0000000 -D 1 1.00 - 0.4741100 1.0000000 -D 1 1.00 - 0.1989800 1.0000000 -D 1 1.00 - 0.0890974 1.0000000 -F 1 1.00 - 1.1952457 1.0000000 -F 1 1.00 - 0.3501042 1.0000000 -F 1 1.00 - 0.0889893 1.0000000 -G 1 1.00 - 0.5609638 1.0000000 diff --git a/examples/auxbasis.Be.VDZ-RI b/examples/auxbasis.Be.VDZ-RI deleted file mode 100644 index edf1b78..0000000 --- a/examples/auxbasis.Be.VDZ-RI +++ /dev/null @@ -1,37 +0,0 @@ -1 18 -S 1 1.00 - 41.874600000 1.0000000 -S 1 1.00 - 8.5121700000 1.0000000 -S 1 1.00 - 3.1068500000 1.0000000 -S 1 1.00 - 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1.1439726055 1.0000000 -F 1 1.00 - 1.8063060576 1.0000000 diff --git a/examples/auxbasis.H2.VTZ_OPTRI b/examples/auxbasis.H2.VTZ_OPTRI deleted file mode 100644 index 025a531..0000000 --- a/examples/auxbasis.H2.VTZ_OPTRI +++ /dev/null @@ -1,46 +0,0 @@ -1 11 -S 1 1.00 - 2.0176510 1.0000000 -S 1 1.00 - 0.4616170 1.0000000 -S 1 1.00 - 0.1346590 1.0000000 -P 1 1.00 - 9.4397130 1.0000000 -P 1 1.00 - 1.0331850 1.0000000 -P 1 1.00 - 0.3718720 1.0000000 -D 1 1.00 - 2.2303390 1.0000000 -D 1 1.00 - 0.7029740 1.0000000 -D 1 1.00 - 0.3089650 1.0000000 -F 1 1.00 - 1.8671080 1.0000000 -F 1 1.00 - 0.7387620 1.0000000 -2 11 -S 1 1.00 - 2.0176510 1.0000000 -S 1 1.00 - 0.4616170 1.0000000 -S 1 1.00 - 0.1346590 1.0000000 -P 1 1.00 - 9.4397130 1.0000000 -P 1 1.00 - 1.0331850 1.0000000 -P 1 1.00 - 0.3718720 1.0000000 -D 1 1.00 - 2.2303390 1.0000000 -D 1 1.00 - 0.7029740 1.0000000 -D 1 1.00 - 0.3089650 1.0000000 -F 1 1.00 - 1.8671080 1.0000000 -F 1 1.00 - 0.7387620 1.0000000 diff --git a/examples/auxbasis.He.AVDZ-RI b/examples/auxbasis.He.AVDZ-RI deleted file mode 100644 index 7691adb..0000000 --- a/examples/auxbasis.He.AVDZ-RI +++ /dev/null @@ -1,15 +0,0 @@ -1 7 -S 1 1.00 - 16.985710431 1.0000000 -S 1 1.00 - 3.5895822131 1.0000000 -S 1 1.00 - 0.56732036282 1.0000000 -S 1 1.00 - 0.33983194740 1.0000000 -P 1 1.00 - 5.1632496043 1.0000000 -P 1 1.00 - 1.8631232694 1.0000000 -P 1 1.00 - 0.54428914669 1.0000000 diff --git a/examples/auxbasis.He.AVDZ_OPTRI b/examples/auxbasis.He.AVDZ_OPTRI deleted file mode 100644 index 60ea054..0000000 --- a/examples/auxbasis.He.AVDZ_OPTRI +++ /dev/null @@ -1,17 +0,0 @@ -1 8 -S 1 1.00 - 2.0903700 1.0000000 -S 1 1.00 - 1.3972820 1.0000000 -S 1 1.00 - 0.1987340 1.0000000 -P 1 1.00 - 9.3168610 1.0000000 -P 1 1.00 - 4.0686780 1.0000000 -P 1 1.00 - 0.3995190 1.0000000 -D 1 1.00 - 3.1497420 1.0000000 -D 1 1.00 - 0.8377990 1.0000000 diff --git a/examples/auxbasis.He.AVTZ-RI b/examples/auxbasis.He.AVTZ-RI deleted file mode 100644 index b1cf9e8..0000000 --- a/examples/auxbasis.He.AVTZ-RI +++ /dev/null @@ -1,29 +0,0 @@ -1 14 -S 1 1.00 - 23.476785180 1.0000000 -S 1 1.00 - 5.0583697048 1.0000000 -S 1 1.00 - 1.1854258656 1.0000000 -S 1 1.00 - 0.64142538607 1.0000000 -S 1 1.00 - 0.23980749063 1.0000000 -S 1 1.00 - 0.87263816280E-01 1.0000000 -P 1 1.00 - 7.3694323551 1.0000000 -P 1 1.00 - 3.5138284206 1.0000000 -P 1 1.00 - 1.3223975385 1.0000000 -P 1 1.00 - 0.50249792118 1.0000000 -P 1 1.00 - 0.24000663932 1.0000000 -D 1 1.00 - 4.8572892242 1.0000000 -D 1 1.00 - 2.4757914715 1.0000000 -D 1 1.00 - 0.80340665713 1.0000000 diff --git a/examples/auxbasis.He.AVTZ_OPTRI b/examples/auxbasis.He.AVTZ_OPTRI deleted file mode 100644 index d9b1626..0000000 --- a/examples/auxbasis.He.AVTZ_OPTRI +++ /dev/null @@ -1,19 +0,0 @@ -1 9 -S 1 1.00 - 4.7766510 1.0000000 -S 1 1.00 - 1.0273960 1.0000000 -S 1 1.00 - 0.3124060 1.0000000 -P 1 1.00 - 7.7011780 1.0000000 -P 1 1.00 - 2.0313920 1.0000000 -P 1 1.00 - 0.1190650 1.0000000 -D 1 1.00 - 4.5412270 1.0000000 -D 1 1.00 - 1.0478080 1.0000000 -F 1 1.00 - 2.4275120 1.0000000 diff --git a/examples/auxbasis.He.VDZ-RI b/examples/auxbasis.He.VDZ-RI deleted file mode 100644 index 9e39a3b..0000000 --- a/examples/auxbasis.He.VDZ-RI +++ /dev/null @@ -1,11 +0,0 @@ -1 5 -S 1 1.00 - 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14.4800000 0.2720550 - 5.1310000 0.4484030 - 1.8980000 0.2901230 - 0.3329000 0.0143220 -S 8 1.00 - 4570.0000000 -0.0001390 - 685.9000000 -0.0010970 - 156.5000000 -0.0054440 - 44.4700000 -0.0219160 - 14.4800000 -0.0597510 - 5.1310000 -0.1387320 - 1.8980000 -0.1314820 - 0.3329000 0.5395260 -S 1 1.00 - 0.1043000 1.0000000 -P 3 1.00 - 6.0010000 0.0354810 - 1.2410000 0.1980720 - 0.3364000 0.5052300 -P 1 1.00 - 0.0953800 1.0000000 -D 1 1.00 - 0.3430000 1.0000000 diff --git a/examples/basis.B+.VTZ b/examples/basis.B+.VTZ deleted file mode 100644 index 66b5a47..0000000 --- a/examples/basis.B+.VTZ +++ /dev/null @@ -1,37 +0,0 @@ -1 10 -S 8 1.00 - 5473.0000000 0.0005550 - 820.9000000 0.0042910 - 186.8000000 0.0219490 - 52.8300000 0.0844410 - 17.0800000 0.2385570 - 5.9990000 0.4350720 - 2.2080000 0.3419550 - 0.2415000 -0.0095450 -S 8 1.00 - 5473.0000000 -0.0001120 - 820.9000000 -0.0008680 - 186.8000000 -0.0044840 - 52.8300000 -0.0176830 - 17.0800000 -0.0536390 - 5.9990000 -0.1190050 - 2.2080000 -0.1658240 - 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0.1687144 1.0000000 -P 3 1.00 - 7.8682724 0.0689991 - 1.8812885 0.3164240 - 0.5442493 0.7443083 -P 1 1.00 - 0.1687144 1.0000000 diff --git a/examples/basis.C2.6-31Gs b/examples/basis.C2.6-31Gs deleted file mode 100644 index 0842e24..0000000 --- a/examples/basis.C2.6-31Gs +++ /dev/null @@ -1,44 +0,0 @@ -1 6 -S 6 1.00 - 3047.5249000 0.0018347 - 457.3695100 0.0140373 - 103.9486900 0.0688426 - 29.2101550 0.2321844 - 9.2866630 0.4679413 - 3.1639270 0.3623120 -S 3 1.00 - 7.8682724 -0.1193324 - 1.8812885 -0.1608542 - 0.5442493 1.1434564 -S 1 1.00 - 0.1687144 1.0000000 -P 3 1.00 - 7.8682724 0.0689991 - 1.8812885 0.3164240 - 0.5442493 0.7443083 -P 1 1.00 - 0.1687144 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -2 6 -S 6 1.00 - 3047.5249000 0.0018347 - 457.3695100 0.0140373 - 103.9486900 0.0688426 - 29.2101550 0.2321844 - 9.2866630 0.4679413 - 3.1639270 0.3623120 -S 3 1.00 - 7.8682724 -0.1193324 - 1.8812885 -0.1608542 - 0.5442493 1.1434564 -S 1 1.00 - 0.1687144 1.0000000 -P 3 1.00 - 7.8682724 0.0689991 - 1.8812885 0.3164240 - 0.5442493 0.7443083 -P 1 1.00 - 0.1687144 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 diff --git a/examples/basis.CH+.6-31Gs b/examples/basis.CH+.6-31Gs deleted file mode 100644 index a6bb484..0000000 --- a/examples/basis.CH+.6-31Gs +++ /dev/null @@ -1,29 +0,0 @@ -1 6 -S 6 1.00 - 3047.5249000 0.0018347 - 457.3695100 0.0140373 - 103.9486900 0.0688426 - 29.2101550 0.2321844 - 9.2866630 0.4679413 - 3.1639270 0.3623120 -S 3 1.00 - 7.8682724 -0.1193324 - 1.8812885 -0.1608542 - 0.5442493 1.1434564 -S 1 1.00 - 0.1687144 1.0000000 -P 3 1.00 - 7.8682724 0.0689991 - 1.8812885 0.3164240 - 0.5442493 0.7443083 -P 1 1.00 - 0.1687144 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -2 2 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 diff --git a/examples/basis.F2.6-31G b/examples/basis.F2.6-31G deleted file mode 100644 index 645501d..0000000 --- a/examples/basis.F2.6-31G +++ /dev/null @@ -1,40 +0,0 @@ -1 5 -S 6 1.00 - 7001.7130900 0.0018196169 - 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30.3608120 0.53532814 - 8.2168207 0.44463454 -S 3 1.00 - 6.4648032 -0.09996723 - 1.5022812 0.39951283 - 0.4885885 0.70011547 -P 3 1.00 - 6.4648032 0.15591627 - 1.5022812 0.60768372 - 0.4885885 0.39195739 -2 3 -S 3 1.00 - 166.6791300 0.15432897 - 30.3608120 0.53532814 - 8.2168207 0.44463454 -S 3 1.00 - 6.4648032 -0.09996723 - 1.5022812 0.39951283 - 0.4885885 0.70011547 -P 3 1.00 - 6.4648032 0.15591627 - 1.5022812 0.60768372 - 0.4885885 0.39195739 diff --git a/examples/basis.H-.AVDZ b/examples/basis.H-.AVDZ deleted file mode 100644 index b68676e..0000000 --- a/examples/basis.H-.AVDZ +++ /dev/null @@ -1,13 +0,0 @@ -1 5 -S 3 1.00 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 1.00 - 0.1220000 1.0000000 -S 1 1.00 - 0.0297400 1.0000000 -P 1 1.00 - 0.7270000 1.0000000 -P 1 1.00 - 0.1410000 1.0000000 diff --git a/examples/basis.H-.AVQZ b/examples/basis.H-.AVQZ deleted file mode 100644 index bad9b32..0000000 --- a/examples/basis.H-.AVQZ +++ /dev/null @@ -1,31 +0,0 @@ -1 14 -S 3 1.00 - 82.6400000 0.0020060 - 12.4100000 0.0153430 - 2.8240000 0.0755790 -S 1 1.00 - 0.7977000 1.0000000 -S 1 1.00 - 0.2581000 1.0000000 -S 1 1.00 - 0.0898900 1.0000000 -S 1 1.00 - 0.0236300 1.0000000 -P 1 1.00 - 2.2920000 1.0000000 -P 1 1.00 - 0.8380000 1.0000000 -P 1 1.00 - 0.2920000 1.0000000 -P 1 1.00 - 0.0848000 1.0000000 -D 1 1.00 - 2.0620000 1.0000000 -D 1 1.00 - 0.6620000 1.0000000 -D 1 1.00 - 0.1900000 1.0000000 -F 1 1.00 - 1.3970000 1.0000000 -F 1 1.00 - 0.3600000 1.0000000 diff --git a/examples/basis.H-.AVTZ b/examples/basis.H-.AVTZ deleted file mode 100644 index aaacc2d..0000000 --- a/examples/basis.H-.AVTZ +++ /dev/null @@ -1,21 +0,0 @@ -1 9 -S 3 1.00 - 33.8700000 0.0060680 - 5.0950000 0.0453080 - 1.1590000 0.2028220 -S 1 1.00 - 0.3258000 1.0000000 -S 1 1.00 - 0.1027000 1.0000000 -S 1 1.00 - 0.0252600 1.0000000 -P 1 1.00 - 1.4070000 1.0000000 -P 1 1.00 - 0.3880000 1.0000000 -P 1 1.00 - 0.1020000 1.0000000 -D 1 1.00 - 1.0570000 1.0000000 -D 1 1.00 - 0.2470000 1.0000000 diff --git a/examples/basis.H-.VDZ b/examples/basis.H-.VDZ deleted file mode 100644 index bd58314..0000000 --- a/examples/basis.H-.VDZ +++ /dev/null @@ -1,9 +0,0 @@ -1 3 -S 3 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 - 0.1220000 1.0000000 -P 1 - 0.7270000 1.0000000 diff --git a/examples/basis.H-.VQZ b/examples/basis.H-.VQZ deleted file mode 100644 index b8898ba..0000000 --- a/examples/basis.H-.VQZ +++ /dev/null @@ -1,23 +0,0 @@ -1 10 -S 3 1.00 - 82.6400000 0.0020060 - 12.4100000 0.0153430 - 2.8240000 0.0755790 -S 1 1.00 - 0.7977000 1.0000000 -S 1 1.00 - 0.2581000 1.0000000 -S 1 1.00 - 0.0898900 1.0000000 -P 1 1.00 - 2.2920000 1.0000000 -P 1 1.00 - 0.8380000 1.0000000 -P 1 1.00 - 0.2920000 1.0000000 -D 1 1.00 - 2.0620000 1.0000000 -D 1 1.00 - 0.6620000 1.0000000 -F 1 1.00 - 1.3970000 1.0000000 diff --git a/examples/basis.H-.VTZ b/examples/basis.H-.VTZ deleted file mode 100644 index 56bcccf..0000000 --- a/examples/basis.H-.VTZ +++ /dev/null @@ -1,15 +0,0 @@ -1 6 -S 3 1.00 - 33.8700000 0.0060680 - 5.0950000 0.0453080 - 1.1590000 0.2028220 -S 1 1.00 - 0.3258000 1.0000000 -S 1 1.00 - 0.1027000 1.0000000 -P 1 1.00 - 1.4070000 1.0000000 -P 1 1.00 - 0.3880000 1.0000000 -D 1 1.00 - 1.0570000 1.0000000 diff --git a/examples/basis.H2.0.515.6-31G b/examples/basis.H2.0.515.6-31G deleted file mode 100644 index a18b478..0000000 --- a/examples/basis.H2.0.515.6-31G +++ /dev/null @@ -1,14 +0,0 @@ -1 2 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -2 2 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 diff --git a/examples/basis.H2.1.1.VTZ b/examples/basis.H2.1.1.VTZ deleted file mode 100644 index 244aeff..0000000 --- a/examples/basis.H2.1.1.VTZ +++ /dev/null @@ -1,30 +0,0 @@ -1 6 -S 3 1.00 - 33.8700000 0.0060680 - 5.0950000 0.0453080 - 1.1590000 0.2028220 -S 1 1.00 - 0.3258000 1.0000000 -S 1 1.00 - 0.1027000 1.0000000 -P 1 1.00 - 1.4070000 1.0000000 -P 1 1.00 - 0.3880000 1.0000000 -D 1 1.00 - 1.0570000 1.0000000 -2 6 -S 3 1.00 - 33.8700000 0.0060680 - 5.0950000 0.0453080 - 1.1590000 0.2028220 -S 1 1.00 - 0.3258000 1.0000000 -S 1 1.00 - 0.1027000 1.0000000 -P 1 1.00 - 1.4070000 1.0000000 -P 1 1.00 - 0.3880000 1.0000000 -D 1 1.00 - 1.0570000 1.0000000 diff --git a/examples/basis.H2.6-31G b/examples/basis.H2.6-31G deleted file mode 100644 index a18b478..0000000 --- a/examples/basis.H2.6-31G +++ /dev/null @@ -1,14 +0,0 @@ -1 2 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -2 2 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 diff --git a/examples/basis.H2.6-31Gss b/examples/basis.H2.6-31Gss deleted file mode 100644 index 3ab6483..0000000 --- a/examples/basis.H2.6-31Gss +++ /dev/null @@ -1,18 +0,0 @@ -1 3 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -P 1 1.00 - 1.1000000 1.0000000 -2 3 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -P 1 1.00 - 1.1000000 1.0000000 diff --git a/examples/basis.H2.AVDZ b/examples/basis.H2.AVDZ deleted file mode 100644 index 3b36ab1..0000000 --- a/examples/basis.H2.AVDZ +++ /dev/null @@ -1,26 +0,0 @@ -1 5 -S 3 1.00 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 1.00 - 0.1220000 1.0000000 -S 1 1.00 - 0.0297400 1.0000000 -P 1 1.00 - 0.7270000 1.0000000 -P 1 1.00 - 0.1410000 1.0000000 -2 5 -S 3 1.00 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 1.00 - 0.1220000 1.0000000 -S 1 1.00 - 0.0297400 1.0000000 -P 1 1.00 - 0.7270000 1.0000000 -P 1 1.00 - 0.1410000 1.0000000 diff --git a/examples/basis.H2.AVQZ b/examples/basis.H2.AVQZ deleted file mode 100644 index c198e1a..0000000 --- a/examples/basis.H2.AVQZ +++ /dev/null @@ -1,62 +0,0 @@ -1 14 -S 3 1.00 - 82.6400000 0.0020060 - 12.4100000 0.0153430 - 2.8240000 0.0755790 -S 1 1.00 - 0.7977000 1.0000000 -S 1 1.00 - 0.2581000 1.0000000 -S 1 1.00 - 0.0898900 1.0000000 -S 1 1.00 - 0.0236300 1.0000000 -P 1 1.00 - 2.2920000 1.0000000 -P 1 1.00 - 0.8380000 1.0000000 -P 1 1.00 - 0.2920000 1.0000000 -P 1 1.00 - 0.0848000 1.0000000 -D 1 1.00 - 2.0620000 1.0000000 -D 1 1.00 - 0.6620000 1.0000000 -D 1 1.00 - 0.1900000 1.0000000 -F 1 1.00 - 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0.7270000 1.0000000 -2 3 -S 3 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 - 0.1220000 1.0000000 -P 1 - 0.7270000 1.0000000 diff --git a/examples/basis.H2.VQZ b/examples/basis.H2.VQZ deleted file mode 100644 index 4d6be17..0000000 --- a/examples/basis.H2.VQZ +++ /dev/null @@ -1,46 +0,0 @@ -1 10 -S 3 1.00 - 82.6400000 0.0020060 - 12.4100000 0.0153430 - 2.8240000 0.0755790 -S 1 1.00 - 0.7977000 1.0000000 -S 1 1.00 - 0.2581000 1.0000000 -S 1 1.00 - 0.0898900 1.0000000 -P 1 1.00 - 2.2920000 1.0000000 -P 1 1.00 - 0.8380000 1.0000000 -P 1 1.00 - 0.2920000 1.0000000 -D 1 1.00 - 2.0620000 1.0000000 -D 1 1.00 - 0.6620000 1.0000000 -F 1 1.00 - 1.3970000 1.0000000 -2 10 -S 3 1.00 - 82.6400000 0.0020060 - 12.4100000 0.0153430 - 2.8240000 0.0755790 -S 1 1.00 - 0.7977000 1.0000000 -S 1 1.00 - 0.2581000 1.0000000 -S 1 1.00 - 0.0898900 1.0000000 -P 1 1.00 - 2.2920000 1.0000000 -P 1 1.00 - 0.8380000 1.0000000 -P 1 1.00 - 0.2920000 1.0000000 -D 1 1.00 - 2.0620000 1.0000000 -D 1 1.00 - 0.6620000 1.0000000 -F 1 1.00 - 1.3970000 1.0000000 diff --git a/examples/basis.H2.VTZ b/examples/basis.H2.VTZ deleted file mode 100644 index 244aeff..0000000 --- a/examples/basis.H2.VTZ +++ /dev/null @@ -1,30 +0,0 @@ -1 6 -S 3 1.00 - 33.8700000 0.0060680 - 5.0950000 0.0453080 - 1.1590000 0.2028220 -S 1 1.00 - 0.3258000 1.0000000 -S 1 1.00 - 0.1027000 1.0000000 -P 1 1.00 - 1.4070000 1.0000000 -P 1 1.00 - 0.3880000 1.0000000 -D 1 1.00 - 1.0570000 1.0000000 -2 6 -S 3 1.00 - 33.8700000 0.0060680 - 5.0950000 0.0453080 - 1.1590000 0.2028220 -S 1 1.00 - 0.3258000 1.0000000 -S 1 1.00 - 0.1027000 1.0000000 -P 1 1.00 - 1.4070000 1.0000000 -P 1 1.00 - 0.3880000 1.0000000 -D 1 1.00 - 1.0570000 1.0000000 diff --git a/examples/basis.H2O.6-31G b/examples/basis.H2O.6-31G deleted file mode 100644 index 377b70b..0000000 --- a/examples/basis.H2O.6-31G +++ /dev/null @@ -1,34 +0,0 @@ -1 5 -S 6 1.00 - 5484.6717000 0.0018311 - 825.2349500 0.0139501 - 188.0469600 0.0684451 - 52.9645000 0.2327143 - 16.8975700 0.4701930 - 5.7996353 0.3585209 -S 3 1.00 - 15.5396160 -0.1107775 - 3.5999336 -0.1480263 - 1.0137618 1.1307670 -S 1 1.00 - 0.2700058 1.0000000 -P 3 1.00 - 15.5396160 0.0708743 - 3.5999336 0.3397528 - 1.0137618 0.7271586 -P 1 1.00 - 0.2700058 1.0000000 -2 2 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -3 2 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 diff --git a/examples/basis.H2O.6-31Gss b/examples/basis.H2O.6-31Gss deleted file mode 100644 index 99c1cef..0000000 --- a/examples/basis.H2O.6-31Gss +++ /dev/null @@ -1,40 +0,0 @@ -1 6 -S 6 1.00 - 5484.6717000 0.0018311 - 825.2349500 0.0139501 - 188.0469600 0.0684451 - 52.9645000 0.2327143 - 16.8975700 0.4701930 - 5.7996353 0.3585209 -S 3 1.00 - 15.5396160 -0.1107775 - 3.5999336 -0.1480263 - 1.0137618 1.1307670 -S 1 1.00 - 0.2700058 1.0000000 -P 3 1.00 - 15.5396160 0.0708743 - 3.5999336 0.3397528 - 1.0137618 0.7271586 -P 1 1.00 - 0.2700058 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -2 3 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -P 1 1.00 - 1.1000000 1.0000000 -3 3 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -P 1 1.00 - 1.1000000 1.0000000 diff --git a/examples/basis.H2O.VDZ b/examples/basis.H2O.VDZ deleted file mode 100644 index 2e68e5d..0000000 --- a/examples/basis.H2O.VDZ +++ /dev/null @@ -1,47 +0,0 @@ -1 6 -S 8 1.00 - 11720.0000000 0.0007100 - 1759.0000000 0.0054700 - 400.8000000 0.0278370 - 113.7000000 0.1048000 - 37.0300000 0.2830620 - 13.2700000 0.4487190 - 5.0250000 0.2709520 - 1.0130000 0.0154580 -S 8 1.00 - 11720.0000000 -0.0001600 - 1759.0000000 -0.0012630 - 400.8000000 -0.0062670 - 113.7000000 -0.0257160 - 37.0300000 -0.0709240 - 13.2700000 -0.1654110 - 5.0250000 -0.1169550 - 1.0130000 0.5573680 -S 1 1.00 - 0.3023000 1.0000000 -P 3 1.00 - 17.7000000 0.0430180 - 3.8540000 0.2289130 - 1.0460000 0.5087280 -P 1 1.00 - 0.2753000 1.0000000 -D 1 1.00 - 1.1850000 1.0000000 -2 3 -S 3 1.00 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 1.00 - 0.1220000 1.0000000 -P 1 1.00 - 0.7270000 1.0000000 -3 3 -S 3 1.00 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 1.00 - 0.1220000 1.0000000 -P 1 1.00 - 0.7270000 1.0000000 diff --git a/examples/basis.H2O.VTZ b/examples/basis.H2O.VTZ deleted file mode 100644 index 1d49ace..0000000 --- a/examples/basis.H2O.VTZ +++ /dev/null @@ -1,67 +0,0 @@ -1 10 -S 8 1.00 - 15330.0000000 0.0005080 - 2299.0000000 0.0039290 - 522.4000000 0.0202430 - 147.3000000 0.0791810 - 47.5500000 0.2306870 - 16.7600000 0.4331180 - 6.2070000 0.3502600 - 0.6882000 -0.0081540 -S 8 1.00 - 15330.0000000 -0.0001150 - 2299.0000000 -0.0008950 - 522.4000000 -0.0046360 - 147.3000000 -0.0187240 - 47.5500000 -0.0584630 - 16.7600000 -0.1364630 - 6.2070000 -0.1757400 - 0.6882000 0.6034180 -S 1 1.00 - 1.7520000 1.0000000 -S 1 1.00 - 0.2384000 1.0000000 -P 3 1.00 - 34.4600000 0.0159280 - 7.7490000 0.0997400 - 2.2800000 0.3104920 -P 1 1.00 - 0.7156000 1.0000000 -P 1 1.00 - 0.2140000 1.0000000 -D 1 1.00 - 2.3140000 1.0000000 -D 1 1.00 - 0.6450000 1.0000000 -F 1 1.00 - 1.4280000 1.0000000 -2 6 -S 3 1.00 - 33.8700000 0.0060680 - 5.0950000 0.0453080 - 1.1590000 0.2028220 -S 1 1.00 - 0.3258000 1.0000000 -S 1 1.00 - 0.1027000 1.0000000 -P 1 1.00 - 1.4070000 1.0000000 -P 1 1.00 - 0.3880000 1.0000000 -D 1 1.00 - 1.0570000 1.0000000 -3 6 -S 3 1.00 - 33.8700000 0.0060680 - 5.0950000 0.0453080 - 1.1590000 0.2028220 -S 1 1.00 - 0.3258000 1.0000000 -S 1 1.00 - 0.1027000 1.0000000 -P 1 1.00 - 1.4070000 1.0000000 -P 1 1.00 - 0.3880000 1.0000000 -D 1 1.00 - 1.0570000 1.0000000 diff --git a/examples/basis.HF b/examples/basis.HF deleted file mode 100644 index 94c5d3c..0000000 --- a/examples/basis.HF +++ /dev/null @@ -1,31 +0,0 @@ -1 6 -S 6 1.00 - 7001.7130900 0.0018196169 - 1051.3660900 0.0139160796 - 239.2856900 0.0684053245 - 67.3974453 0.233185760 - 21.5199573 0.471267439 - 7.40310130 0.356618546 -S 3 1.00 - 20.8479528 -0.108506975 - 4.80830834 -0.146451658 - 1.34406986 1.128688580 -S 1 1.00 - 0.358151393 1.0000000 -P 3 1.00 - 20.8479528 0.0716287243 - 4.80830834 0.3459121030 - 1.34406986 0.7224699570 -P 1 1.00 - 0.358151393 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -2 3 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -P 1 1.00 - 1.1000000 1.0000000 diff --git a/examples/basis.He.6-31G b/examples/basis.He.6-31G deleted file mode 100644 index 75624ff..0000000 --- a/examples/basis.He.6-31G +++ /dev/null @@ -1,7 +0,0 @@ -1 2 -S 3 1.00 - 38.4216340 0.0237660 - 5.7780300 0.1546790 - 1.2417740 0.4696300 -S 1 1.00 - 0.2979640 1.0000000 diff --git a/examples/basis.He.6-31Gss b/examples/basis.He.6-31Gss deleted file mode 100644 index 7b206f5..0000000 --- a/examples/basis.He.6-31Gss +++ /dev/null @@ -1,9 +0,0 @@ -1 3 -S 3 1.00 - 38.4216340 0.0237660 - 5.7780300 0.1546790 - 1.2417740 0.4696300 -S 1 1.00 - 0.2979640 1.0000000 -P 1 1.00 - 1.1000000 1.0000000 diff --git a/examples/basis.He.AVDZ b/examples/basis.He.AVDZ deleted file mode 100644 index 372ecf1..0000000 --- a/examples/basis.He.AVDZ +++ /dev/null @@ -1,13 +0,0 @@ -1 5 -S 3 1.00 - 38.3600000 0.0238090 - 5.7700000 0.1548910 - 1.2400000 0.4699870 -S 1 1.00 - 0.2976000 1.0000000 -S 1 1.00 - 0.0725500 1.0000000 -P 1 1.00 - 1.2750000 1.0000000 -P 1 1.00 - 0.2473000 1.0000000 diff --git a/examples/basis.He.AVTZ b/examples/basis.He.AVTZ deleted file mode 100644 index 7a99500..0000000 --- a/examples/basis.He.AVTZ +++ /dev/null @@ -1,22 +0,0 @@ -1 9 -S 4 1.00 - 234.0000000 0.0025870 - 35.1600000 0.0195330 - 7.9890000 0.0909980 - 2.2120000 0.2720500 -S 1 1.00 - 0.6669000 1.0000000 -S 1 1.00 - 0.2089000 1.0000000 -S 1 1.00 - 0.0513800 1.0000000 -P 1 1.00 - 3.0440000 1.0000000 -P 1 1.00 - 0.7580000 1.0000000 -P 1 1.00 - 0.1993000 1.0000000 -D 1 1.00 - 1.9650000 1.0000000 -D 1 1.00 - 0.4592000 1.0000000 diff --git a/examples/basis.He.V5Z b/examples/basis.He.V5Z deleted file mode 100644 index 079fa83..0000000 --- a/examples/basis.He.V5Z +++ /dev/null @@ -1,34 +0,0 @@ -1 15 -S 4 1.00 - 1145.0000000 0.0003590 - 171.7000000 0.0027710 - 39.0700000 0.0142510 - 11.0400000 0.0555660 -S 1 1.00 - 3.5660000 1.0000000 -S 1 1.00 - 1.2400000 1.0000000 -S 1 1.00 - 0.4473000 1.0000000 -S 1 1.00 - 0.1640000 1.0000000 -P 1 1.00 - 10.1530000 1.0000000 -P 1 1.00 - 3.6270000 1.0000000 -P 1 1.00 - 1.2960000 1.0000000 -P 1 1.00 - 0.4630000 1.0000000 -D 1 1.00 - 7.6660000 1.0000000 -D 1 1.00 - 2.6470000 1.0000000 -D 1 1.00 - 0.9140000 1.0000000 -F 1 1.00 - 5.4110000 1.0000000 -F 1 1.00 - 1.7070000 1.0000000 -G 1 1.00 - 3.4300000 1.0000000 diff --git a/examples/basis.He.VDZ b/examples/basis.He.VDZ deleted file mode 100644 index b9ca7b5..0000000 --- a/examples/basis.He.VDZ +++ /dev/null @@ -1,9 +0,0 @@ -1 3 -S 3 1.00 - 38.3600000 0.0238090 - 5.7700000 0.1548910 - 1.2400000 0.4699870 -S 1 1.00 - 0.2976000 1.0000000 -P 1 1.00 - 1.2750000 1.0000000 diff --git a/examples/basis.He.VDZ.VDZ-RI b/examples/basis.He.VDZ.VDZ-RI deleted file mode 100644 index 3a6b560..0000000 --- a/examples/basis.He.VDZ.VDZ-RI +++ /dev/null @@ -1,19 +0,0 @@ -1 8 -S 3 1.00 - 38.3600000 0.0238090 - 5.7700000 0.1548910 - 1.2400000 0.4699870 -S 1 1.00 - 0.2976000 1.0000000 -P 1 1.00 - 1.2750000 1.0000000 -S 1 1.00 - 16.985710431 1.0000000 -S 1 1.00 - 3.5895822131 1.0000000 -S 1 1.00 - 0.56732036282 1.0000000 -P 1 1.00 - 5.1632496043 1.0000000 -P 1 1.00 - 1.8631232694 1.0000000 diff --git a/examples/basis.He.VQZ b/examples/basis.He.VQZ deleted file mode 100644 index 05207b0..0000000 --- a/examples/basis.He.VQZ +++ /dev/null @@ -1,24 +0,0 @@ -1 10 -S 4 1.00 - 528.5000000 0.0009400 - 79.3100000 0.0072140 - 18.0500000 0.0359750 - 5.0850000 0.1277820 -S 1 1.00 - 1.6090000 1.0000000 -S 1 1.00 - 0.5363000 1.0000000 -S 1 1.00 - 0.1833000 1.0000000 -P 1 1.00 - 5.9940000 1.0000000 -P 1 1.00 - 1.7450000 1.0000000 -P 1 1.00 - 0.5600000 1.0000000 -D 1 1.00 - 4.2990000 1.0000000 -D 1 1.00 - 1.2230000 1.0000000 -F 1 1.00 - 2.6800000 1.0000000 diff --git a/examples/basis.He.VTZ b/examples/basis.He.VTZ deleted file mode 100644 index 4c61da7..0000000 --- a/examples/basis.He.VTZ +++ /dev/null @@ -1,16 +0,0 @@ -1 6 -S 4 1.00 - 234.0000000 0.0025870 - 35.1600000 0.0195330 - 7.9890000 0.0909980 - 2.2120000 0.2720500 -S 1 1.00 - 0.6669000 1.0000000 -S 1 1.00 - 0.2089000 1.0000000 -P 1 1.00 - 3.0440000 1.0000000 -P 1 1.00 - 0.7580000 1.0000000 -D 1 1.00 - 1.9650000 1.0000000 diff --git a/examples/basis.He.VTZ.VTZ-RI b/examples/basis.He.VTZ.VTZ-RI deleted file mode 100644 index 77cb0ce..0000000 --- a/examples/basis.He.VTZ.VTZ-RI +++ /dev/null @@ -1,40 +0,0 @@ -1 17 -S 6 1.00 - 2.340000D+02 2.587000D-03 - 3.516000D+01 1.953300D-02 - 7.989000D+00 9.099800D-02 - 2.212000D+00 2.720500D-01 - 6.669000D-01 4.780650D-01 - 2.089000D-01 3.077370D-01 -S 1 1.00 - 6.669000D-01 1.000000D+00 -S 1 1.00 - 2.089000D-01 1.000000D+00 -P 1 1.00 - 3.044000D+00 1.000000D+00 -P 1 1.00 - 7.580000D-01 1.000000D+00 -D 1 1.00 - 1.965000D+00 1.0000000 -S 1 1.00 - 23.476785180 1.0000000 -S 1 1.00 - 5.0583697048 1.0000000 -S 1 1.00 - 1.1854258656 1.0000000 -S 1 1.00 - 0.64142538607 1.0000000 -S 1 1.00 - 0.23980749063 1.0000000 -P 1 1.00 - 7.3694323551 1.0000000 -P 1 1.00 - 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642.4189200 0.0021426 - 96.7985150 0.0162089 - 22.0911210 0.0773156 - 6.2010703 0.2457860 - 1.9351177 0.4701890 - 0.6367358 0.3454708 -S 3 1.00 - 2.3249184 -0.0350917 - 0.6324306 -0.1912328 - 0.0790534 1.0839878 -S 1 1.00 - 0.0359620 1.0000000 -P 3 1.00 - 2.3249184 0.0089415 - 0.6324306 0.1410095 - 0.0790534 0.9453637 -P 1 1.00 - 0.0359620 1.0000000 -D 1 1.00 - 0.2000000 1.0000000 -2 2 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 diff --git a/examples/basis.LiH.6-31Gs b/examples/basis.LiH.6-31Gs deleted file mode 100644 index 902c10a..0000000 --- a/examples/basis.LiH.6-31Gs +++ /dev/null @@ -1,29 +0,0 @@ -1 6 -S 6 1.00 - 642.4189200 0.0021426 - 96.7985150 0.0162089 - 22.0911210 0.0773156 - 6.2010703 0.2457860 - 1.9351177 0.4701890 - 0.6367358 0.3454708 -S 3 1.00 - 2.3249184 -0.0350917 - 0.6324306 -0.1912328 - 0.0790534 1.0839878 -S 1 1.00 - 0.0359620 1.0000000 -P 3 1.00 - 2.3249184 0.0089415 - 0.6324306 0.1410095 - 0.0790534 0.9453637 -P 1 1.00 - 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1.469000D+03 7.660000D-04 - 2.205000D+02 5.892000D-03 - 5.026000D+01 2.967100D-02 - 1.424000D+01 1.091800D-01 - 4.581000D+00 2.827890D-01 - 1.580000D+00 4.531230D-01 - 5.640000D-01 2.747740D-01 - 7.345000D-02 9.751000D-03 - 2.805000D-02 -3.180000D-03 -S 9 1.00 - 1.469000D+03 -1.200000D-04 - 2.205000D+02 -9.230000D-04 - 5.026000D+01 -4.689000D-03 - 1.424000D+01 -1.768200D-02 - 4.581000D+00 -4.890200D-02 - 1.580000D+00 -9.600900D-02 - 5.640000D-01 -1.363800D-01 - 7.345000D-02 5.751020D-01 - 2.805000D-02 5.176610D-01 -S 1 1.00 - 2.805000D-02 1.000000D+00 -S 1 1.00 - 8.600000D-03 1.000000D+00 -P 4 1.00 - 1.534000D+00 2.278400D-02 - 2.749000D-01 1.391070D-01 - 7.362000D-02 5.003750D-01 - 2.403000D-02 5.084740D-01 -P 1 1.00 - 2.403000D-02 1.000000D+00 -P 1 1.00 - 5.800000D-03 1.000000D+00 -D 1 1.00 - 1.144000D-01 1.0000000 -D 1 1.00 - 7.330000D-02 1.000000D+00 -2 5 -S 4 1.00 - 1.301000D+01 1.968500D-02 - 1.962000D+00 1.379770D-01 - 4.446000D-01 4.781480D-01 - 1.220000D-01 5.012400D-01 -S 1 1.00 - 1.220000D-01 1.000000D+00 -S 1 1.00 - 0.0297400 1.0000000 -P 1 1.00 - 7.270000D-01 1.0000000 -P 1 1.00 - 0.1410000 1.0000000 diff --git a/examples/basis.LiH.STO-3G b/examples/basis.LiH.STO-3G deleted file mode 100644 index f436fcf..0000000 --- a/examples/basis.LiH.STO-3G +++ /dev/null @@ -1,18 +0,0 @@ -1 1 -S 3 1.00 - 3.42525091 0.15432897 - 0.62391373 0.53532814 - 0.16885540 0.44463454 -2 3 -S 3 1.00 - 16.1195750 0.15432897 - 2.9362007 0.53532814 - 0.7946505 0.44463454 -S 3 1.00 - 0.6362897 -0.09996723 - 0.1478601 0.39951283 - 0.0480887 0.70011547 -P 3 1.00 - 0.6362897 0.15591627 - 0.1478601 0.60768372 - 0.0480887 0.39195739 diff --git a/examples/basis.LiH.VDZ b/examples/basis.LiH.VDZ deleted file mode 100644 index c26740e..0000000 --- a/examples/basis.LiH.VDZ +++ /dev/null @@ -1,38 +0,0 @@ -1 6 -S 8 1.00 - 1469.0000000 0.0007660 - 220.5000000 0.0058920 - 50.2600000 0.0296710 - 14.2400000 0.1091800 - 4.5810000 0.2827890 - 1.5800000 0.4531230 - 0.5640000 0.2747740 - 0.0734500 0.0097510 -S 8 1.00 - 1469.0000000 -0.0001200 - 220.5000000 -0.0009230 - 50.2600000 -0.0046890 - 14.2400000 -0.0176820 - 4.5810000 -0.0489020 - 1.5800000 -0.0960090 - 0.5640000 -0.1363800 - 0.0734500 0.5751020 -S 1 1.00 - 0.0280500 1.0000000 -P 3 1.00 - 1.5340000 0.0227840 - 0.2749000 0.1391070 - 0.0736200 0.5003750 -P 1 1.00 - 0.0240300 1.0000000 -D 1 1.00 - 0.1239000 1.0000000 -2 3 -S 3 1.00 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 1.00 - 0.1220000 1.0000000 -P 1 1.00 - 0.7270000 1.0000000 diff --git a/examples/basis.LiH.def2-TZVPP b/examples/basis.LiH.def2-TZVPP deleted file mode 100644 index ce6c1f5..0000000 --- a/examples/basis.LiH.def2-TZVPP +++ /dev/null @@ -1,40 +0,0 @@ -1 9 -S 6 1.00 - 6269.2628010 0.20540968826E-03 - 940.31612431 0.15916554089E-02 - 214.22107528 0.82869829707E-02 - 60.759840184 0.33856374249E-01 - 19.915152032 0.11103225876 - 7.3171509797 0.27449383329 -S 2 1.00 - 2.9724674216 0.23792456411 - 1.2639852314 0.30765411924 -S 1 1.00 - 0.51427489953 1.0000000 -S 1 1.00 - 0.77030885901E-01 1.0000000 -S 1 1.00 - 0.28938896433E-01 1.0000000 -P 1 1.00 - 0.4000000 1.0000000 -P 1 1.00 - 0.0600000 1.0000000 -P 1 1.00 - 3.3270000 1.0000000 -D 1 1.00 - 0.1319000 1.0000000 -2 5 -S 3 1.00 - 34.0613410 0.60251978E-02 - 5.1235746 0.45021094E-01 - 1.1646626 0.20189726 -S 1 1.00 - 0.32723041 1.0000000 -S 1 1.00 - 0.10307241 1.0000000 -P 1 1.00 - 1.40700000 1.0000000 -P 1 1.00 - 0.38800000 1.0000000 -D 1 1.00 - 1.05700000 1.0000000 diff --git a/examples/basis.Mg.VDZ b/examples/basis.Mg.VDZ deleted file mode 100644 index 632e379..0000000 --- a/examples/basis.Mg.VDZ +++ /dev/null @@ -1,59 +0,0 @@ -1 8 -S 11 1.00 - 47390.0000000 0.346023D-03 - 7108.0000000 0.268077D-02 - 1618.0000000 0.138367D-01 - 458.4000000 0.551767D-01 - 149.3000000 0.169660D+00 - 53.5900000 0.364703D+00 - 20.7000000 0.406856D+00 - 8.3840000 0.135089D+00 - 2.5420000 0.490884D-02 - 0.8787000 0.286460D-03 - 0.1077000 0.264590D-04 -S 11 1.00 - 47390.0000000 -0.877839D-04 - 7108.0000000 -0.674725D-03 - 1618.0000000 -0.355603D-02 - 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4173.5110000 0.0018348 - 627.4579000 0.0139950 - 142.9021000 0.0685870 - 40.2343300 0.2322410 - 12.8202100 0.4690700 - 4.3904370 0.3604550 -S 3 1.00 - 11.6263580 -0.1149610 - 2.7162800 -0.1691180 - 0.7722180 1.1458520 -S 1 1.00 - 0.2120313 1.0000000 -P 3 1.00 - 11.6263580 0.0675800 - 2.7162800 0.3239070 - 0.7722180 0.7408950 -P 1 1.00 - 0.2120313 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -2 6 -S 6 1.00 - 4173.5110000 0.0018348 - 627.4579000 0.0139950 - 142.9021000 0.0685870 - 40.2343300 0.2322410 - 12.8202100 0.4690700 - 4.3904370 0.3604550 -S 3 1.00 - 11.6263580 -0.1149610 - 2.7162800 -0.1691180 - 0.7722180 1.1458520 -S 1 1.00 - 0.2120313 1.0000000 -P 3 1.00 - 11.6263580 0.0675800 - 2.7162800 0.3239070 - 0.7722180 0.7408950 -P 1 1.00 - 0.2120313 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 diff --git a/examples/basis.N2.6-31Gss b/examples/basis.N2.6-31Gss deleted file mode 100644 index 27fd4c3..0000000 --- a/examples/basis.N2.6-31Gss +++ /dev/null @@ -1,44 +0,0 @@ -1 6 -S 6 1.00 - 4173.5110000 0.0018348 - 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3.5999336 0.3397528 - 1.0137618 0.7271586 -P 1 1.00 - 0.2700058 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 diff --git a/examples/basis.O3-OM.VDZ b/examples/basis.O3-OM.VDZ deleted file mode 100644 index e532b49..0000000 --- a/examples/basis.O3-OM.VDZ +++ /dev/null @@ -1,87 +0,0 @@ -1 6 -S 8 1.00 - 11720.0000000 0.0007100 - 1759.0000000 0.0054700 - 400.8000000 0.0278370 - 113.7000000 0.1048000 - 37.0300000 0.2830620 - 13.2700000 0.4487190 - 5.0250000 0.2709520 - 1.0130000 0.0154580 -S 8 1.00 - 11720.0000000 -0.0001600 - 1759.0000000 -0.0012630 - 400.8000000 -0.0062670 - 113.7000000 -0.0257160 - 37.0300000 -0.0709240 - 13.2700000 -0.1654110 - 5.0250000 -0.1169550 - 1.0130000 0.5573680 -S 1 1.00 - 0.3023000 1.0000000 -P 3 1.00 - 17.7000000 0.0430180 - 3.8540000 0.2289130 - 1.0460000 0.5087280 -P 1 1.00 - 0.2753000 1.0000000 -D 1 1.00 - 1.1850000 1.0000000 -2 6 -S 8 1.00 - 11720.0000000 0.0007100 - 1759.0000000 0.0054700 - 400.8000000 0.0278370 - 113.7000000 0.1048000 - 37.0300000 0.2830620 - 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1.1850000 1.0000000 diff --git a/examples/basis.O3-RM.VDZ b/examples/basis.O3-RM.VDZ deleted file mode 100644 index e532b49..0000000 --- a/examples/basis.O3-RM.VDZ +++ /dev/null @@ -1,87 +0,0 @@ -1 6 -S 8 1.00 - 11720.0000000 0.0007100 - 1759.0000000 0.0054700 - 400.8000000 0.0278370 - 113.7000000 0.1048000 - 37.0300000 0.2830620 - 13.2700000 0.4487190 - 5.0250000 0.2709520 - 1.0130000 0.0154580 -S 8 1.00 - 11720.0000000 -0.0001600 - 1759.0000000 -0.0012630 - 400.8000000 -0.0062670 - 113.7000000 -0.0257160 - 37.0300000 -0.0709240 - 13.2700000 -0.1654110 - 5.0250000 -0.1169550 - 1.0130000 0.5573680 -S 1 1.00 - 0.3023000 1.0000000 -P 3 1.00 - 17.7000000 0.0430180 - 3.8540000 0.2289130 - 1.0460000 0.5087280 -P 1 1.00 - 0.2753000 1.0000000 -D 1 1.00 - 1.1850000 1.0000000 -2 6 -S 8 1.00 - 11720.0000000 0.0007100 - 1759.0000000 0.0054700 - 400.8000000 0.0278370 - 113.7000000 0.1048000 - 37.0300000 0.2830620 - 13.2700000 0.4487190 - 5.0250000 0.2709520 - 1.0130000 0.0154580 -S 8 1.00 - 11720.0000000 -0.0001600 - 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17.7000000 0.0430180 - 3.8540000 0.2289130 - 1.0460000 0.5087280 -P 1 1.00 - 0.2753000 1.0000000 -D 1 1.00 - 1.1850000 1.0000000 -3 6 -S 8 1.00 - 11720.0000000 0.0007100 - 1759.0000000 0.0054700 - 400.8000000 0.0278370 - 113.7000000 0.1048000 - 37.0300000 0.2830620 - 13.2700000 0.4487190 - 5.0250000 0.2709520 - 1.0130000 0.0154580 -S 8 1.00 - 11720.0000000 -0.0001600 - 1759.0000000 -0.0012630 - 400.8000000 -0.0062670 - 113.7000000 -0.0257160 - 37.0300000 -0.0709240 - 13.2700000 -0.1654110 - 5.0250000 -0.1169550 - 1.0130000 0.5573680 -S 1 1.00 - 0.3023000 1.0000000 -P 3 1.00 - 17.7000000 0.0430180 - 3.8540000 0.2289130 - 1.0460000 0.5087280 -P 1 1.00 - 0.2753000 1.0000000 -D 1 1.00 - 1.1850000 1.0000000 diff --git a/examples/basis.O3.6-31G b/examples/basis.O3.6-31G deleted file mode 100644 index 9b86d98..0000000 --- a/examples/basis.O3.6-31G +++ /dev/null @@ -1,60 +0,0 @@ -1 5 -S 6 1.00 - 5484.6717000 0.0018311 - 825.2349500 0.0139501 - 188.0469600 0.0684451 - 52.9645000 0.2327143 - 16.8975700 0.4701930 - 5.7996353 0.3585209 -S 3 1.00 - 15.5396160 -0.1107775 - 3.5999336 -0.1480263 - 1.0137618 1.1307670 -S 1 1.00 - 0.2700058 1.0000000 -P 3 1.00 - 15.5396160 0.0708743 - 3.5999336 0.3397528 - 1.0137618 0.7271586 -P 1 1.00 - 0.2700058 1.0000000 -2 5 -S 6 1.00 - 5484.6717000 0.0018311 - 825.2349500 0.0139501 - 188.0469600 0.0684451 - 52.9645000 0.2327143 - 16.8975700 0.4701930 - 5.7996353 0.3585209 -S 3 1.00 - 15.5396160 -0.1107775 - 3.5999336 -0.1480263 - 1.0137618 1.1307670 -S 1 1.00 - 0.2700058 1.0000000 -P 3 1.00 - 15.5396160 0.0708743 - 3.5999336 0.3397528 - 1.0137618 0.7271586 -P 1 1.00 - 0.2700058 1.0000000 -3 5 -S 6 1.00 - 5484.6717000 0.0018311 - 825.2349500 0.0139501 - 188.0469600 0.0684451 - 52.9645000 0.2327143 - 16.8975700 0.4701930 - 5.7996353 0.3585209 -S 3 1.00 - 15.5396160 -0.1107775 - 3.5999336 -0.1480263 - 1.0137618 1.1307670 -S 1 1.00 - 0.2700058 1.0000000 -P 3 1.00 - 15.5396160 0.0708743 - 3.5999336 0.3397528 - 1.0137618 0.7271586 -P 1 1.00 - 0.2700058 1.0000000 diff --git a/examples/basis.O3.6-31Gs b/examples/basis.O3.6-31Gs deleted file mode 100644 index 02bb05e..0000000 --- a/examples/basis.O3.6-31Gs +++ /dev/null @@ -1,66 +0,0 @@ -1 6 -S 6 1.00 - 5484.6717000 0.0018311 - 825.2349500 0.0139501 - 188.0469600 0.0684451 - 52.9645000 0.2327143 - 16.8975700 0.4701930 - 5.7996353 0.3585209 -S 3 1.00 - 15.5396160 -0.1107775 - 3.5999336 -0.1480263 - 1.0137618 1.1307670 -S 1 1.00 - 0.2700058 1.0000000 -P 3 1.00 - 15.5396160 0.0708743 - 3.5999336 0.3397528 - 1.0137618 0.7271586 -P 1 1.00 - 0.2700058 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -2 6 -S 6 1.00 - 5484.6717000 0.0018311 - 825.2349500 0.0139501 - 188.0469600 0.0684451 - 52.9645000 0.2327143 - 16.8975700 0.4701930 - 5.7996353 0.3585209 -S 3 1.00 - 15.5396160 -0.1107775 - 3.5999336 -0.1480263 - 1.0137618 1.1307670 -S 1 1.00 - 0.2700058 1.0000000 -P 3 1.00 - 15.5396160 0.0708743 - 3.5999336 0.3397528 - 1.0137618 0.7271586 -P 1 1.00 - 0.2700058 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -3 6 -S 6 1.00 - 5484.6717000 0.0018311 - 825.2349500 0.0139501 - 188.0469600 0.0684451 - 52.9645000 0.2327143 - 16.8975700 0.4701930 - 5.7996353 0.3585209 -S 3 1.00 - 15.5396160 -0.1107775 - 3.5999336 -0.1480263 - 1.0137618 1.1307670 -S 1 1.00 - 0.2700058 1.0000000 -P 3 1.00 - 15.5396160 0.0708743 - 3.5999336 0.3397528 - 1.0137618 0.7271586 -P 1 1.00 - 0.2700058 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 diff --git a/examples/basis.O3.VDZ b/examples/basis.O3.VDZ deleted file mode 100644 index e532b49..0000000 --- a/examples/basis.O3.VDZ +++ /dev/null @@ -1,87 +0,0 @@ -1 6 -S 8 1.00 - 11720.0000000 0.0007100 - 1759.0000000 0.0054700 - 400.8000000 0.0278370 - 113.7000000 0.1048000 - 37.0300000 0.2830620 - 13.2700000 0.4487190 - 5.0250000 0.2709520 - 1.0130000 0.0154580 -S 8 1.00 - 11720.0000000 -0.0001600 - 1759.0000000 -0.0012630 - 400.8000000 -0.0062670 - 113.7000000 -0.0257160 - 37.0300000 -0.0709240 - 13.2700000 -0.1654110 - 5.0250000 -0.1169550 - 1.0130000 0.5573680 -S 1 1.00 - 0.3023000 1.0000000 -P 3 1.00 - 17.7000000 0.0430180 - 3.8540000 0.2289130 - 1.0460000 0.5087280 -P 1 1.00 - 0.2753000 1.0000000 -D 1 1.00 - 1.1850000 1.0000000 -2 6 -S 8 1.00 - 11720.0000000 0.0007100 - 1759.0000000 0.0054700 - 400.8000000 0.0278370 - 113.7000000 0.1048000 - 37.0300000 0.2830620 - 13.2700000 0.4487190 - 5.0250000 0.2709520 - 1.0130000 0.0154580 -S 8 1.00 - 11720.0000000 -0.0001600 - 1759.0000000 -0.0012630 - 400.8000000 -0.0062670 - 113.7000000 -0.0257160 - 37.0300000 -0.0709240 - 13.2700000 -0.1654110 - 5.0250000 -0.1169550 - 1.0130000 0.5573680 -S 1 1.00 - 0.3023000 1.0000000 -P 3 1.00 - 17.7000000 0.0430180 - 3.8540000 0.2289130 - 1.0460000 0.5087280 -P 1 1.00 - 0.2753000 1.0000000 -D 1 1.00 - 1.1850000 1.0000000 -3 6 -S 8 1.00 - 11720.0000000 0.0007100 - 1759.0000000 0.0054700 - 400.8000000 0.0278370 - 113.7000000 0.1048000 - 37.0300000 0.2830620 - 13.2700000 0.4487190 - 5.0250000 0.2709520 - 1.0130000 0.0154580 -S 8 1.00 - 11720.0000000 -0.0001600 - 1759.0000000 -0.0012630 - 400.8000000 -0.0062670 - 113.7000000 -0.0257160 - 37.0300000 -0.0709240 - 13.2700000 -0.1654110 - 5.0250000 -0.1169550 - 1.0130000 0.5573680 -S 1 1.00 - 0.3023000 1.0000000 -P 3 1.00 - 17.7000000 0.0430180 - 3.8540000 0.2289130 - 1.0460000 0.5087280 -P 1 1.00 - 0.2753000 1.0000000 -D 1 1.00 - 1.1850000 1.0000000 diff --git a/examples/molecule.B+ b/examples/molecule.B+ deleted file mode 100644 index b1e4e9f..0000000 --- a/examples/molecule.B+ +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEl nCore nRyd - 1 4 0 0 -# Znuc x y z - 5. 0.0 0.0 0.0 diff --git a/examples/molecule.BH b/examples/molecule.BH index af7aed9..20cbea8 100644 --- a/examples/molecule.BH +++ b/examples/molecule.BH @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 6 2 0 +# nAt nEla nElb nCore nRyd + 2 3 3 0 0 # Znuc x y z - 1. 0. 0. 0. - 5. 0. 0. 2.3281424179 + H 0. 0. 0. + B 0. 0. 2.3281424179 diff --git a/examples/molecule.BN b/examples/molecule.BN index e54aecc..ec4a558 100644 --- a/examples/molecule.BN +++ b/examples/molecule.BN @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 12 0 0 +# nAt nEla nElb nCore nRyd + 2 6 6 0 0 # Znuc x y z - 5. 0. 0. 0. - 7. 0. 0. 2.420738991 + B 0. 0. 0. + N 0. 0. 2.420738991 diff --git a/examples/molecule.BeO b/examples/molecule.BeO index 7c12d0d..c20db13 100644 --- a/examples/molecule.BeO +++ b/examples/molecule.BeO @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 12 4 10 +# nAt nEla nElb nCore nRyd + 2 6 6 0 0 # Znuc x y z - 4. 0. 0. 0. - 8. 0. 0. 2.5148473456 + Be 0. 0. 0. + O 0. 0. 2.5148473456 diff --git a/examples/molecule.Bo b/examples/molecule.Bo deleted file mode 100644 index 0c6668c..0000000 --- a/examples/molecule.Bo +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEl nCore nRyd - 1 4 0 0 -# Znuc x y z - 0. 0.0 0.0 0.0 diff --git a/examples/molecule.C2 b/examples/molecule.C2 index cdd2d5c..2d592cf 100644 --- a/examples/molecule.C2 +++ b/examples/molecule.C2 @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 12 4 0 +# nAt nEla nElb nCore nRyd + 2 7 7 0 0 # Znuc x y z - 6. 0. 0. 0.000 - 6. 0. 0. 2.348041233 + C 0. 0. 0. + C 0. 0. 2.0 diff --git a/examples/molecule.CH+ b/examples/molecule.CH+ deleted file mode 100644 index 36e5145..0000000 --- a/examples/molecule.CH+ +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEl nCore nRyd - 2 6 2 0 -# Znuc x y z - 6. 0. 0. 0.000 - 1. 0. 0. 2.1164931072 diff --git a/examples/molecule.CO b/examples/molecule.CO index 2317240..4b40817 100644 --- a/examples/molecule.CO +++ b/examples/molecule.CO @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 14 4 0 +# nAt nEla nElb nCore nRyd + 2 7 7 0 0 # Znuc x y z - 6. 0. 0. 0.000 - 8. 0. 0. 2.132 + C 0. 0. 0.000 + O. 0. 0. 2.132 diff --git a/examples/molecule.H- b/examples/molecule.H- index af67cc6..b67d2a9 100644 --- a/examples/molecule.H- +++ b/examples/molecule.H- @@ -1,4 +1,4 @@ -# nAt nEl nCore nRyd - 1 2 0 0 +# nAt nEla nElb nCore nRyd + 1 1 1 0 0 # Znuc x y z - 1. 0.0 0.0 0.0 + H 0.0 0.0 0.0 diff --git a/examples/molecule.H2O b/examples/molecule.H2O index 89724a4..179bec3 100644 --- a/examples/molecule.H2O +++ b/examples/molecule.H2O @@ -1,6 +1,6 @@ -# nAt nEl nCore nRyd - 3 10 2 0 +# nAt nEla nElb nCore nRyd + 3 5 5 0 0 # Znuc x y z - 8. 0. 0. 0. - 1. -1.430428706 0. -1.107156965 - 1. 1.430428706 0. -1.107156965 + O. 0. 0. 0. + H -1.430428706 0. -1.107156965 + H 1.430428706 0. -1.107156965 diff --git a/examples/molecule.HF b/examples/molecule.HF index 7265345..863318c 100644 --- a/examples/molecule.HF +++ b/examples/molecule.HF @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 10 2 0 +# nAt nEla nElb nCore nRyd + 2 5 5 0 0 # Znuc x y z - 9. 0. 0. 0.000 - 1. 0. 0. 1.733 + F 0. 0. 0.000 + H 0. 0. 1.733 diff --git a/examples/molecule.HeH+ b/examples/molecule.HeH+ index 97c63b2..fcae88e 100644 --- a/examples/molecule.HeH+ +++ b/examples/molecule.HeH+ @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 2 0 0 +# nAt nEla nElb nCore nRyd + 2 1 1 0 0 # Znuc x y z - 2. 0. 0. -0.5 - 1. 0. 0. +0.5 + He 0. 0. -0.5 + H 0. 0. +0.5 diff --git a/examples/molecule.Li2 b/examples/molecule.Li2 index 668e339..d5a8645 100644 --- a/examples/molecule.Li2 +++ b/examples/molecule.Li2 @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 6 0 0 +# nAt nEla nElb nCore nRyd + 2 3 3 0 0 # Znuc x y z - 3. 0. 0. 0.000 - 3. 0. 0. 5.051 + Li 0. 0. 0.000 + Li 0. 0. 5.051 diff --git a/examples/molecule.Mg b/examples/molecule.Mg deleted file mode 100644 index f385660..0000000 --- a/examples/molecule.Mg +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEl nCore nRyd - 1 12 0 0 -# Znuc x y z - 12. 0.0 0.0 0.0 diff --git a/examples/molecule.N2 b/examples/molecule.N2 index d47ae67..93b448f 100644 --- a/examples/molecule.N2 +++ b/examples/molecule.N2 @@ -2,4 +2,4 @@ 2 7 7 0 0 # Znuc x y z N 0. 0. 0. - N 0. 0. 1.8 + N 0. 0. 3.4 diff --git a/examples/molecule.O2 b/examples/molecule.O2 index 45edf7e..34d4078 100644 --- a/examples/molecule.O2 +++ b/examples/molecule.O2 @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 16 4 0 +# nAt nEla nElb nCore nRyd + 2 8 8 0 0 # Znuc x y z - 8. 0. 0. -1.13384 - 8. 0. 0. +1.13384 + O 0. 0. -1.13384 + O 0. 0. +1.13384 diff --git a/examples/molecule.O3-OM b/examples/molecule.O3-OM index 25fbff0..de02325 100644 --- a/examples/molecule.O3-OM +++ b/examples/molecule.O3-OM @@ -1,6 +1,6 @@ -# nAt nEl nCore nRyd - 3 24 6 0 +# nAt nEla nElb nCore nRyd + 3 12 12 0 0 # Znuc x y z -8. 0.00000 0.16401 -1.09584 -8. -0.00000 -0.51280 0.00000 -8. -0.00000 0.16401 1.09584 +O 0.00000 0.16401 -1.09584 +O -0.00000 -0.51280 0.00000 +O -0.00000 0.16401 1.09584 diff --git a/examples/molecule.O3-RM b/examples/molecule.O3-RM index d64366e..3e305c2 100644 --- a/examples/molecule.O3-RM +++ b/examples/molecule.O3-RM @@ -1,6 +1,6 @@ -# nAt nEl nCore nRyd - 3 24 6 0 +# nAt nEla nElb nCore nRyd + 3 12 12 0 0 # Znuc x y z -8. 0.00000 0.65550 -0.73139 -8. -0.00000 -0.61386 0.00000 -8. 0.00000 0.65550 0.73139 +O 0.00000 0.65550 -0.73139 +O -0.00000 -0.61386 0.00000 +O 0.00000 0.65550 0.73139 diff --git a/examples/molecule.O3-TS b/examples/molecule.O3-TS index 84e7879..eeaf02e 100644 --- a/examples/molecule.O3-TS +++ b/examples/molecule.O3-TS @@ -1,6 +1,6 @@ -# nAt nEl nCore nRyd - 3 24 6 0 +# nAt nEla nElb nCore nRyd + 3 12 12 0 0 # Znuc x y z -8. 0.00000 0.47484 -0.95552 -8. -0.00000 -0.58637 0.00000 -8. 0.00000 0.47484 0.95552 +O 0.00000 0.47484 -0.95552 +O -0.00000 -0.58637 0.00000 +O 0.00000 0.47484 0.95552 diff --git a/examples/molecule.Sp_18 b/examples/molecule.Sp_18 deleted file mode 100644 index 47f4e2a..0000000 --- a/examples/molecule.Sp_18 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 3 3 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_2 b/examples/molecule.Sp_2 deleted file mode 100644 index 41e84ba..0000000 --- a/examples/molecule.Sp_2 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 1 1 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_32 b/examples/molecule.Sp_32 deleted file mode 100644 index bcef197..0000000 --- a/examples/molecule.Sp_32 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 4 4 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_50 b/examples/molecule.Sp_50 deleted file mode 100644 index 50d0cf9..0000000 --- a/examples/molecule.Sp_50 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 5 5 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_72 b/examples/molecule.Sp_72 deleted file mode 100644 index ed469e0..0000000 --- a/examples/molecule.Sp_72 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 6 6 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_8 b/examples/molecule.Sp_8 deleted file mode 100644 index ad7d8c6..0000000 --- a/examples/molecule.Sp_8 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 2 2 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_98 b/examples/molecule.Sp_98 deleted file mode 100644 index e910a4d..0000000 --- a/examples/molecule.Sp_98 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 7 7 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/include/parameters.h b/include/parameters.h index 91b3be4..ca4ee77 100644 --- a/include/parameters.h +++ b/include/parameters.h @@ -13,4 +13,5 @@ double precision,parameter :: pi = acos(-1d0) double precision,parameter :: HaToeV = 27.21138602d0 double precision,parameter :: pmtoau = 0.0188973d0 + double precision,parameter :: BoToAn = 0.529177249d0 diff --git a/input/basis b/input/basis index 120ad98..80356bb 100644 --- a/input/basis +++ b/input/basis @@ -1,58 +1,64 @@ -1 6 -S 8 1.00 - 9046.0000000 0.0007000 - 1357.0000000 0.0053890 - 309.3000000 0.0274060 - 87.7300000 0.1032070 - 28.5600000 0.2787230 - 10.2100000 0.4485400 - 3.8380000 0.2782380 - 0.7466000 0.0154400 -S 8 1.00 - 9046.0000000 -0.0001530 - 1357.0000000 -0.0012080 - 309.3000000 -0.0059920 - 87.7300000 -0.0245440 - 28.5600000 -0.0674590 - 10.2100000 -0.1580780 - 3.8380000 -0.1218310 - 0.7466000 0.5490030 -S 1 1.00 - 0.2248000 1.0000000 -P 3 1.00 - 13.5500000 0.0399190 - 2.9170000 0.2171690 - 0.7973000 0.5103190 -P 1 1.00 - 0.2185000 1.0000000 -D 1 1.00 - 0.8170000 1.0000000 -2 6 -S 8 1.00 - 9046.0000000 0.0007000 - 1357.0000000 0.0053890 - 309.3000000 0.0274060 - 87.7300000 0.1032070 - 28.5600000 0.2787230 - 10.2100000 0.4485400 - 3.8380000 0.2782380 - 0.7466000 0.0154400 -S 8 1.00 - 9046.0000000 -0.0001530 - 1357.0000000 -0.0012080 - 309.3000000 -0.0059920 - 87.7300000 -0.0245440 - 28.5600000 -0.0674590 - 10.2100000 -0.1580780 - 3.8380000 -0.1218310 - 0.7466000 0.5490030 -S 1 1.00 - 0.2248000 1.0000000 -P 3 1.00 - 13.5500000 0.0399190 - 2.9170000 0.2171690 - 0.7973000 0.5103190 -P 1 1.00 - 0.2185000 1.0000000 -D 1 1.00 - 0.8170000 1.0000000 +1 6 +S 9 +1 9.046000E+03 7.000000E-04 +2 1.357000E+03 5.389000E-03 +3 3.093000E+02 2.740600E-02 +4 8.773000E+01 1.032070E-01 +5 2.856000E+01 2.787230E-01 +6 1.021000E+01 4.485400E-01 +7 3.838000E+00 2.782380E-01 +8 7.466000E-01 1.544000E-02 +9 2.248000E-01 -2.864000E-03 +S 9 +1 9.046000E+03 -1.530000E-04 +2 1.357000E+03 -1.208000E-03 +3 3.093000E+02 -5.992000E-03 +4 8.773000E+01 -2.454400E-02 +5 2.856000E+01 -6.745900E-02 +6 1.021000E+01 -1.580780E-01 +7 3.838000E+00 -1.218310E-01 +8 7.466000E-01 5.490030E-01 +9 2.248000E-01 5.788150E-01 +S 1 +1 2.248000E-01 1.000000E+00 +P 4 +1 1.355000E+01 3.991900E-02 +2 2.917000E+00 2.171690E-01 +3 7.973000E-01 5.103190E-01 +4 2.185000E-01 4.622140E-01 +P 1 +1 2.185000E-01 1.000000E+00 +D 1 +1 8.170000E-01 1.0000000 +2 6 +S 9 +1 9.046000E+03 7.000000E-04 +2 1.357000E+03 5.389000E-03 +3 3.093000E+02 2.740600E-02 +4 8.773000E+01 1.032070E-01 +5 2.856000E+01 2.787230E-01 +6 1.021000E+01 4.485400E-01 +7 3.838000E+00 2.782380E-01 +8 7.466000E-01 1.544000E-02 +9 2.248000E-01 -2.864000E-03 +S 9 +1 9.046000E+03 -1.530000E-04 +2 1.357000E+03 -1.208000E-03 +3 3.093000E+02 -5.992000E-03 +4 8.773000E+01 -2.454400E-02 +5 2.856000E+01 -6.745900E-02 +6 1.021000E+01 -1.580780E-01 +7 3.838000E+00 -1.218310E-01 +8 7.466000E-01 5.490030E-01 +9 2.248000E-01 5.788150E-01 +S 1 +1 2.248000E-01 1.000000E+00 +P 4 +1 1.355000E+01 3.991900E-02 +2 2.917000E+00 2.171690E-01 +3 7.973000E-01 5.103190E-01 +4 2.185000E-01 4.622140E-01 +P 1 +1 2.185000E-01 1.000000E+00 +D 1 +1 8.170000E-01 1.0000000 diff --git a/input/molecule b/input/molecule index d47ae67..93b448f 100644 --- a/input/molecule +++ b/input/molecule @@ -2,4 +2,4 @@ 2 7 7 0 0 # Znuc x y z N 0. 0. 0. - N 0. 0. 1.8 + N 0. 0. 3.4 diff --git a/input/options b/input/options index 6d0cc55..91ed066 100644 --- a/input/options +++ b/input/options @@ -11,6 +11,6 @@ # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta 64 0.00001 T 5 F F T F F F F 0.000 # ACFDT: AC Kx XBS - T F F + T T T # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/input/weight b/input/weight index 120ad98..80356bb 100644 --- a/input/weight +++ b/input/weight @@ -1,58 +1,64 @@ -1 6 -S 8 1.00 - 9046.0000000 0.0007000 - 1357.0000000 0.0053890 - 309.3000000 0.0274060 - 87.7300000 0.1032070 - 28.5600000 0.2787230 - 10.2100000 0.4485400 - 3.8380000 0.2782380 - 0.7466000 0.0154400 -S 8 1.00 - 9046.0000000 -0.0001530 - 1357.0000000 -0.0012080 - 309.3000000 -0.0059920 - 87.7300000 -0.0245440 - 28.5600000 -0.0674590 - 10.2100000 -0.1580780 - 3.8380000 -0.1218310 - 0.7466000 0.5490030 -S 1 1.00 - 0.2248000 1.0000000 -P 3 1.00 - 13.5500000 0.0399190 - 2.9170000 0.2171690 - 0.7973000 0.5103190 -P 1 1.00 - 0.2185000 1.0000000 -D 1 1.00 - 0.8170000 1.0000000 -2 6 -S 8 1.00 - 9046.0000000 0.0007000 - 1357.0000000 0.0053890 - 309.3000000 0.0274060 - 87.7300000 0.1032070 - 28.5600000 0.2787230 - 10.2100000 0.4485400 - 3.8380000 0.2782380 - 0.7466000 0.0154400 -S 8 1.00 - 9046.0000000 -0.0001530 - 1357.0000000 -0.0012080 - 309.3000000 -0.0059920 - 87.7300000 -0.0245440 - 28.5600000 -0.0674590 - 10.2100000 -0.1580780 - 3.8380000 -0.1218310 - 0.7466000 0.5490030 -S 1 1.00 - 0.2248000 1.0000000 -P 3 1.00 - 13.5500000 0.0399190 - 2.9170000 0.2171690 - 0.7973000 0.5103190 -P 1 1.00 - 0.2185000 1.0000000 -D 1 1.00 - 0.8170000 1.0000000 +1 6 +S 9 +1 9.046000E+03 7.000000E-04 +2 1.357000E+03 5.389000E-03 +3 3.093000E+02 2.740600E-02 +4 8.773000E+01 1.032070E-01 +5 2.856000E+01 2.787230E-01 +6 1.021000E+01 4.485400E-01 +7 3.838000E+00 2.782380E-01 +8 7.466000E-01 1.544000E-02 +9 2.248000E-01 -2.864000E-03 +S 9 +1 9.046000E+03 -1.530000E-04 +2 1.357000E+03 -1.208000E-03 +3 3.093000E+02 -5.992000E-03 +4 8.773000E+01 -2.454400E-02 +5 2.856000E+01 -6.745900E-02 +6 1.021000E+01 -1.580780E-01 +7 3.838000E+00 -1.218310E-01 +8 7.466000E-01 5.490030E-01 +9 2.248000E-01 5.788150E-01 +S 1 +1 2.248000E-01 1.000000E+00 +P 4 +1 1.355000E+01 3.991900E-02 +2 2.917000E+00 2.171690E-01 +3 7.973000E-01 5.103190E-01 +4 2.185000E-01 4.622140E-01 +P 1 +1 2.185000E-01 1.000000E+00 +D 1 +1 8.170000E-01 1.0000000 +2 6 +S 9 +1 9.046000E+03 7.000000E-04 +2 1.357000E+03 5.389000E-03 +3 3.093000E+02 2.740600E-02 +4 8.773000E+01 1.032070E-01 +5 2.856000E+01 2.787230E-01 +6 1.021000E+01 4.485400E-01 +7 3.838000E+00 2.782380E-01 +8 7.466000E-01 1.544000E-02 +9 2.248000E-01 -2.864000E-03 +S 9 +1 9.046000E+03 -1.530000E-04 +2 1.357000E+03 -1.208000E-03 +3 3.093000E+02 -5.992000E-03 +4 8.773000E+01 -2.454400E-02 +5 2.856000E+01 -6.745900E-02 +6 1.021000E+01 -1.580780E-01 +7 3.838000E+00 -1.218310E-01 +8 7.466000E-01 5.490030E-01 +9 2.248000E-01 5.788150E-01 +S 1 +1 2.248000E-01 1.000000E+00 +P 4 +1 1.355000E+01 3.991900E-02 +2 2.917000E+00 2.171690E-01 +3 7.973000E-01 5.103190E-01 +4 2.185000E-01 4.622140E-01 +P 1 +1 2.185000E-01 1.000000E+00 +D 1 +1 8.170000E-01 1.0000000 diff --git a/scan_N2.sh b/scan_N2.sh index 4f0cd5e..cd86be3 100755 --- a/scan_N2.sh +++ b/scan_N2.sh @@ -3,7 +3,7 @@ MOL="N2" BASIS="VDZ" R_START=1.5 -R_END=3.0 +R_END=3.5 DR=0.1 for R in $(seq $R_START $DR $R_END) diff --git a/src/QuAcK/G0W0.f90 b/src/QuAcK/G0W0.f90 index 7efd1b3..9f96b0e 100644 --- a/src/QuAcK/G0W0.f90 +++ b/src/QuAcK/G0W0.f90 @@ -129,6 +129,13 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold, & nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE) + if(exchange_kernel) then + + EcRPA(1) = 0.5d0*EcRPA(1) + EcRPA(2) = 1.5d0*EcRPA(1) + + end if + write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F15.6)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1) @@ -157,6 +164,13 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold, & nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho,EcAC) + if(exchange_kernel) then + + EcAC(1) = 0.5d0*EcAC(1) + EcAC(2) = 1.5d0*EcAC(1) + + end if + write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F15.6)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1) diff --git a/src/QuAcK/RPA.f90 b/src/QuAcK/RPA.f90 index 927df68..2731821 100644 --- a/src/QuAcK/RPA.f90 +++ b/src/QuAcK/RPA.f90 @@ -75,6 +75,13 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,nBas,nC endif + if(exchange_kernel) then + + EcRPA(1) = 0.5d0*EcRPA(1) + EcRPA(2) = 1.5d0*EcRPA(1) + + end if + write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F15.6)') 'Tr@RPA correlation energy (singlet) =',EcRPA(1) @@ -96,6 +103,12 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,nBas,nC call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold, & nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho,EcAC) + if(exchange_kernel) then + + EcAC(1) = 0.5d0*EcAC(1) + EcAC(2) = 1.5d0*EcAC(1) + + end if write(*,*) write(*,*)'-------------------------------------------------------------------------------' diff --git a/src/utils/read_basis.f90 b/src/utils/read_basis.f90 index 075e1d6..640b645 100644 --- a/src/utils/read_basis.f90 +++ b/src/utils/read_basis.f90 @@ -13,7 +13,7 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh ! Local variables integer :: nShAt,iNuc,iShell - integer :: i,j,k + integer :: i,j,k,kk character :: shelltype ! Output variables @@ -82,7 +82,7 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction' do k=1,Kshell(nShell) - read(2,*) ExpShell(nShell,k),DShell(nShell,k) + read(2,*) kk,ExpShell(nShell,k),DShell(nShell,k) write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k) enddo enddo diff --git a/src/utils/read_geometry.f90 b/src/utils/read_geometry.f90 index f510ea1..a763083 100644 --- a/src/utils/read_geometry.f90 +++ b/src/utils/read_geometry.f90 @@ -23,16 +23,21 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc) ! Open file with geometry specification - open(unit=1,file='input/molecule') + open(unit=10,file='input/molecule') + open(unit=11,file='input/molecule.xyz') -! Read geometry +! Read geometry and create xyz file for integrals - read(1,*) - read(1,*) - read(1,*) + read(10,*) + read(10,*) + read(10,*) + + write(11,'(I3)') nNuc + write(11,*) do i=1,nNuc - read(1,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3) + read(10,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3) + write(11,'(A3,1X,3F16.10)') El,rNuc(i,1)*BoToAn,rNuc(i,2)*BoToAn,rNuc(i,3)*BoToAn ZNuc(i) = dble(element_number(El)) enddo @@ -48,7 +53,8 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc) enddo ! Close file with geometry specification - close(unit=1) + close(unit=10) + close(unit=11) ! Print geometry write(*,'(A28)') '------------------'