LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 19:43:32 +01:00
Code Releases Activity
7793832613
qp2/data/basis/6-31+g_star

672 lines
21 KiB
Plaintext
Raw Normal View History

Merge Master (#69) * Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path
2019-10-21 16:45:00 +02:00
HYDROGEN
S 3
1 0.1873113696E+02 0.3349460434E-01
2 0.2825394365E+01 0.2347269535E+00
3 0.6401216923E+00 0.8137573261E+00
S 1
1 0.1612777588E+00 1.0000000
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
Initial commit
2019-01-25 11:39:31 +01:00
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
S 1
1 0.0074000 1.0000000
P 1
1 0.0074000 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
S 1
1 0.0207000 1.0000000
P 1
1 0.0207000 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
S 1
1 0.0315000 1.0000000
P 1
1 0.0315000 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
S 1
1 0.0438000 1.0000000
P 1
1 0.0438000 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
S 1
1 0.0639000 1.0000000
P 1
1 0.0639000 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
S 1
1 0.0845000 1.0000000
P 1
1 0.0845000 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 -0.1085070
2 4.8083083 -0.1464517
3 1.3440699 1.1286886
P 3
1 20.8479528 0.0716287
2 4.8083083 0.3459121
3 1.3440699 0.7224700
S 1
1 0.3581514 1.0000000
P 1
1 0.3581514 1.0000000
S 1
1 0.1076000 1.0000000
P 1
1 0.1076000 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 -0.1071183
2 6.1017550 -0.1461638
3 1.6962715 1.1277735
P 3
1 26.5321310 0.0719096
2 6.1017550 0.3495134
3 1.6962715 0.7199405
S 1
1 0.4458187 1.0000000
P 1
1 0.4458187 1.0000000
S 1
1 0.1300000 1.0000000
P 1
1 0.1300000 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
S 1
1 0.0076000 1.0000000
P 1
1 0.0076000 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
S 1
1 0.0146000 1.0000000
P 1
1 0.0146000 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 -0.0029262
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 0.0046029
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 0.0014458
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
S 1
1 0.0318000 1.0000000
P 1
1 0.0318000 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 -0.0027809
2 69.8731000 -0.0357146
3 22.3363000 -0.1149850
4 8.1503900 0.0935634
5 3.1345800 0.6030170
6 1.2254300 0.4189590
P 6
1 292.7180000 0.0044383
2 69.8731000 0.0326679
3 22.3363000 0.1347210
4 8.1503900 0.3286780
5 3.1345800 0.4496400
6 1.2254300 0.2613720
S 3
1 1.7273800 -0.2446300
2 0.5729220 0.0043157
3 0.2221920 1.0981800
P 3
1 1.7273800 -0.0177951
2 0.5729220 0.2535390
3 0.2221920 0.8006690
S 1
1 0.0778369 1.0000000
P 1
1 0.0778369 1.0000000
S 1
1 0.0331000 1.0000000
P 1
1 0.0331000 1.0000000
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 -0.0027822
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 0.0045646
2 81.0101000 0.0336936
3 25.8780000 0.1397550
4 9.4522100 0.3393620
5 3.6656600 0.4509210
6 1.4674600 0.2385860
S 3
1 2.1562300 -0.2529230
2 0.7489970 0.0328517
3 0.2831450 1.0812500
P 3
1 2.1562300 -0.0177653
2 0.7489970 0.2740580
3 0.2831450 0.7854210
S 1
1 0.0998317 1.0000000
P 1
1 0.0998317 1.0000000
S 1
1 0.0348000 1.0000000
P 1
1 0.0348000 1.0000000
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
S 1
1 0.0405000 1.0000000
P 1
1 0.0405000 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
S 1
1 0.0483000 1.0000000
P 1
1 0.0483000 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 -0.0021597
2 136.8160000 -0.0290775
3 43.8098000 -0.1108270
4 16.2094000 0.0276999
5 6.4608400 0.5776130
6 2.6511400 0.4886880
P 6
1 575.8910000 0.0038066
2 136.8160000 0.0292305
3 43.8098000 0.1264670
4 16.2094000 0.3235100
5 6.4608400 0.4548960
6 2.6511400 0.2566300
S 3
1 3.8602800 -0.2555920
2 1.4137300 0.0378066
3 0.5166460 1.0805600
P 3
1 3.8602800 -0.0159197
2 1.4137300 0.3246460
3 0.5166460 0.7439900
S 1
1 0.1738880 1.0000000
P 1
1 0.1738880 1.0000000
S 1
1 0.0600000 1.0000000
P 1
1 0.0600000 1.0000000
D 1
1 0.8500000 1.0000000
POTASSIUM
S 6
1 31594.4200000 1.828010E-03
2 4744.3300000 1.399403E-02
3 1080.4190000 6.887129E-02
4 304.2338000 2.369760E-01
5 97.2458600 4.829040E-01
6 33.0249500 3.404795E-01
S 6
1 622.7625000 -0.0025030
2 147.8839000 -0.0331555
3 47.3273500 -0.1226387
4 17.5149500 0.0535364
5 6.9227220 0.6193860
6 2.7682770 0.4345878
P 6
1 622.7625000 0.0040946
2 147.8839000 0.0314520
3 47.3273500 0.1351558
4 17.5149500 0.3390500
5 6.9227220 0.4629455
6 2.7682770 0.2242638
S 6
1 11.8480200 0.0127769
2 4.0792110 0.2098767
3 1.7634810 -0.0030953
4 0.7889270 -0.5593884
5 0.3503870 -0.5134760
6 0.1463440 -0.0659803
P 6
1 11.8480200 -0.0122138
2 4.0792110 -0.0069005
3 1.7634810 0.2007466
4 0.7889270 0.4281332
5 0.3503870 0.3970156
6 0.1463440 0.1104718
S 3
1 0.7168010 -0.0523777
2 0.2337410 -0.2798503
3 0.0386750 1.1415470
P 3
1 0.7168010 0.0316430
2 0.2337410 -0.0404616
3 0.0386750 1.0120290
S 1
1 0.0165210 1.0000000
P 1
1 0.0165210 1.0000000
S 1
1 0.0047000 1.0000000
P 1
1 0.0047000 1.0000000
D 1
1 0.2000000 1.0000000
CALCIUM
S 6
1 35264.8600000 1.813501E-03
2 5295.5030000 1.388493E-02
3 1206.0200000 6.836162E-02
4 339.6839000 2.356188E-01
5 108.6264000 4.820639E-01
6 36.9210300 3.429819E-01
S 6
1 706.3096000 0.0024482
2 167.8187000 0.0324150
3 53.8255800 0.1226219
4 20.0163800 -0.0431696
5 7.9702790 -0.6126995
6 3.2120590 -0.4487540
P 6
1 706.3096000 0.0040204
2 167.8187000 0.0310060
3 53.8255800 0.1337279
4 20.0163800 0.3367983
5 7.9702790 0.4631281
6 3.2120590 0.2257532
S 6
1 14.1951800 0.0108450
2 4.8808280 0.2088333
3 2.1603900 0.0315034
4 0.9878990 -0.5526518
5 0.4495170 -0.5437997
6 0.1873870 -0.0666934
P 6
1 14.1951800 -0.0128962
2 4.8808280 -0.0102520
3 2.1603900 0.1959781
4 0.9878990 0.4357933
5 0.4495170 0.3996452
6 0.1873870 0.0971364
S 3
1 1.0322710 -0.0443972
2 0.3811710 -0.3284563
3 0.0651310 1.1630100
P 3
1 1.0322710 -0.4298621
2 0.3811710 0.0069358
3 0.0651310 0.9705933
S 1
1 0.0260100 1.0000000
P 1
1 0.0260100 1.0000000
S 1
1 0.0071000 1.0000000
P 1
1 0.0071000 1.0000000
D 1
1 0.2000000 1.0000000
Copy Permalink