diff --git a/EMSL_api.py b/EMSL_api.py index d14f471..e02fdfe 100755 --- a/EMSL_api.py +++ b/EMSL_api.py @@ -6,19 +6,19 @@ Usage: EMSL_api.py list_basis [--basis=...] [--atom=...] - [--db_path=] + [--db_path= |--db_dump_path=] [--average_mo_number] EMSL_api.py list_atoms --basis= - [--db_path=] + [--db_path= |--db_dump_path=] EMSL_api.py get_basis_data --basis= [--atom=...] - [--db_path=] + [--db_path= |--db_dump_path=] [(--save [--path=])] [--check=] [--treat_l] EMSL_api.py list_formats EMSL_api.py create_db --format= - [--db_path=] + [--db_path= |--db_dump_path=] [--no-contraction] EMSL_api.py (-h | --help) EMSL_api.py --version @@ -49,7 +49,6 @@ from src.EMSL_local import EMSL_local if __name__ == '__main__': arguments = docopt(__doc__, version='EMSL Api ' + version) - # ___ # | ._ o _|_ # _|_ | | | |_ @@ -57,17 +56,24 @@ if __name__ == '__main__': if arguments["--db_path"]: db_path = arguments["--db_path"] + db_dump_path = None + elif arguments["--db_dump_path"]: + db_path = None + db_dump_path = arguments["--db_dump_path"] else: - db_path = os.path.join(os.path.dirname(os.path.realpath(__file__)), - "db/GAMESS-US.db") + db_dump_path = os.path.join(os.path.dirname(os.path.realpath(__file__)), + "db/GAMESS-US.dump") + db_path = None +# db_path = os.path.join(os.path.dirname(os.path.realpath(__file__)), +# "db/GAMESS-US.db") # Check the db - try: - if not(arguments['create_db']): - from src.EMSL_local import checkSQLite3 - db_path, db_path_changed = checkSQLite3(db_path) - except: - raise +# try: +# if not(arguments['create_db']): +# from src.EMSL_local import checkSQLite3 +# db_path, db_path_changed = checkSQLite3(db_path) +# except: +# raise # _ _ _ ______ _ # | | (_) | | | ___ \ (_) @@ -77,7 +83,7 @@ if __name__ == '__main__': # \_____/_|___/\__| \____/ \__,_|___/_|___/ if arguments["list_basis"]: - e = EMSL_local(db_path=db_path) + e = EMSL_local(db_path=db_path, db_dump_path=db_dump_path) l = e.list_basis_available(arguments["--atom"], arguments["--basis"], @@ -99,7 +105,7 @@ if __name__ == '__main__': # | |___| \__ \ |_ | |___| | __/ | | | | | __/ | | | |_\__ \ # \_____/_|___/\__| \____/|_|\___|_| |_| |_|\___|_| |_|\__|___/ elif arguments["list_atoms"]: - e = EMSL_local(db_path=db_path) + e = EMSL_local(db_path=db_path, db_dump_path=db_dump_path) basis_name = arguments["--basis"] l = e.get_list_element_available(basis_name) @@ -112,7 +118,7 @@ if __name__ == '__main__': # | |_/ / (_| \__ \ \__ \ | (_| | (_| | || (_| | # \____/ \__,_|___/_|___/ \__,_|\__,_|\__\__,_| elif arguments["get_basis_data"]: - e = EMSL_local(db_path=db_path) + e = EMSL_local(db_path=db_path, db_dump_path=db_dump_path) basis_name = arguments["--basis"][0] elts = arguments["--atom"] @@ -170,5 +176,5 @@ if __name__ == '__main__': # _| # Clean up on exit - if not(arguments['create_db']) and db_path_changed: - os.system("rm -f /dev/shm/%d.db" % (os.getpid())) +# if not(arguments['create_db']) and db_path_changed: +# os.system("rm -f /dev/shm/%d.db" % (os.getpid())) diff --git a/db/GAMESS-US.db b/db/GAMESS-US.db index 50aa1e5..65da53e 100644 Binary files a/db/GAMESS-US.db and b/db/GAMESS-US.db differ diff --git a/db/GAMESS-US.dump b/db/GAMESS-US.dump new file mode 100644 index 0000000..dc9455a --- /dev/null +++ b/db/GAMESS-US.dump @@ -0,0 +1,717154 @@ +PRAGMA foreign_keys=OFF; +BEGIN TRANSACTION; +CREATE TABLE basis_tab( + basis_id INTEGER PRIMARY KEY AUTOINCREMENT, + name text, + description text, + UNIQUE(name) + ); +INSERT INTO "basis_tab" VALUES(1,'3-21G* Polarization','1P Polarization functions from 3-21G*'); +INSERT INTO "basis_tab" VALUES(2,'4-22GSP','VDZD Valence Double Zeta'); +INSERT INTO "basis_tab" VALUES(3,'3-21++G*','VDZD Valence Double Zeta + Diffuse Functions + Polarization'); +INSERT INTO "basis_tab" VALUES(4,'3-21G*','VDZP Valence Double Zeta + Polarization on Second Row Atoms'); +INSERT INTO "basis_tab" VALUES(5,'3-21GSP','VDZD Valence Double Zeta'); +INSERT INTO "basis_tab" VALUES(6,'3-21++G','VDZD Valence Double Zeta + Diffuse Functions on All Atoms'); +INSERT INTO "basis_tab" VALUES(7,'3-21G','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(8,'5ZP','All-electron 5 zeta plus polarization functions.'); +INSERT INTO "basis_tab" VALUES(9,'5ZP-DKH','All-electron 5 zeta valence quality plus polarization functions'); +INSERT INTO "basis_tab" VALUES(10,'6-31++G','VDZD Valence Double Zeta + Diffuse Functions on All Atoms'); +INSERT INTO "basis_tab" VALUES(11,'6-31++G*','VDZD Valence Double Zeta + Diffuse Functions on All Atoms'); +INSERT INTO "basis_tab" VALUES(12,'6-31++G**','VDZPD Valence Double Zeta + Diffuse and Polarization Functions'); +INSERT INTO "basis_tab" VALUES(13,'6-31+G*','VDZPD Valence Double Zeta + Polarization (Li-Ar)'); +INSERT INTO "basis_tab" VALUES(14,'4-31G','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(15,'6-311++G(2d,2p)','VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(16,'6-311++G(3df,3pd)','VTZ3PD Valence Triple Zeta + Triple Polar. + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(17,'6-311++G**','VTZPD Valence Triple Zeta + Polarization + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(18,'6-311G(2df,2pd)','VTZ2P Valence Triple Zeta + Double Polarization'); +INSERT INTO "basis_tab" VALUES(19,'6-311+G*','VTZPD Valence Triple Zeta + Polarization + Diffuse on Heavy Atoms'); +INSERT INTO "basis_tab" VALUES(20,'6-311G','VTZ Valence Triple Zeta: 3 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(21,'6-311G* Polarization','1P Polarization functions associated with 6-311G'); +INSERT INTO "basis_tab" VALUES(22,'6-311G*','VTZP Valence Triple Zeta + Polarization on Nonhydrogen'); +INSERT INTO "basis_tab" VALUES(23,'6-311G** Polarization','1P Polarization functions associated with 6-311G'); +INSERT INTO "basis_tab" VALUES(24,'6-311G**','VTZP Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(25,'6-31G* Polarization','1P Polarization functions associated with 6-31G'); +INSERT INTO "basis_tab" VALUES(26,'6-31G','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(27,'6-31G(3df,3pd)','VDZ3P Valence Double Zeta + Triple Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(28,'6-31G*','VDZP Valence Double Zeta + Polarization (Li-Ar)'); +INSERT INTO "basis_tab" VALUES(29,'6-31G**','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(30,'6-31G** Polarization','1P Polarization functions associated with 6-31G'); +INSERT INTO "basis_tab" VALUES(31,'6-31G*-Blaudeau','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(32,'6-31G-Blaudeau','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(33,'6ZP','All-electron 6 zeta plus polarization functions'); +INSERT INTO "basis_tab" VALUES(34,'6ZP-DKH','All-electron 6 zeta valence quality plus polarization functions'); +INSERT INTO "basis_tab" VALUES(35,'A5ZP','All-electron augmented 5ZP.'); +INSERT INTO "basis_tab" VALUES(36,'ADZP','All-electron augmented DZP.'); +INSERT INTO "basis_tab" VALUES(37,'Ahlrichs Polarization','1P Polarization functions'); +INSERT INTO "basis_tab" VALUES(38,'ATZP','All-electron augmented TZP.'); +INSERT INTO "basis_tab" VALUES(39,'AQZP','All-electron augmented QZP.'); +INSERT INTO "basis_tab" VALUES(40,'Ahlrichs TZV','VTZ Valence Triple Zeta: 3 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(41,'Ahlrichs Coulomb Fitting','DFT Coulomb Fitting'); +INSERT INTO "basis_tab" VALUES(42,'Ahlrichs VDZ','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(43,'Ahlrichs VTZ','VTZ Valence Triple Zeta: 3 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(44,'B2 basis set for Zn','N/A'); +INSERT INTO "basis_tab" VALUES(45,'Ahlrichs pVDZ','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(46,'Binning-Curtiss (1d) Polarization','1P Polarization functions'); +INSERT INTO "basis_tab" VALUES(47,'Binning-Curtiss (df) Polarization','2P Polarization functions'); +INSERT INTO "basis_tab" VALUES(48,'Binning/Curtiss SV','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(49,'Binning/Curtiss VTZ','VTZ Valence Triple Zeta: 3 Functions/valence AO'); +INSERT INTO "basis_tab" VALUES(50,'Binning/Curtiss SVP','VDZP Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(51,'Binning/Curtiss VTZP','VTZP Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(52,'Blaudeau Polarization','1P Polarization functions'); +INSERT INTO "basis_tab" VALUES(53,'Bauschlicher ANO','VQZ3P Valence Quadruple zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(54,'Chipman DZP + Diffuse','DZPD Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(55,'CVTZ','N/A'); +INSERT INTO "basis_tab" VALUES(56,'Core/valence Functions (cc-pCV5Z)','4T Tight functions'); +INSERT INTO "basis_tab" VALUES(57,'Cologne DKH2','Lanthanide (23s,16p,12d,6f)/[18s,12p,9d,3f] segmented contracted basis sets optimized for DKH2 calculations (preferably at the HF and/or DFT level)'); +INSERT INTO "basis_tab" VALUES(58,'Core/valence Functions (cc-pCV6Z(old))','5T Tight functions'); +INSERT INTO "basis_tab" VALUES(59,'ANO-RCC','full ANO-RCC basis, reduce to get MB, VDZP, VTZP and VQZP quality'); +INSERT INTO "basis_tab" VALUES(60,'Core/valence Functions (cc-pCV6Z)','5T Tight functions'); +INSERT INTO "basis_tab" VALUES(61,'Core/valence Functions (cc-pCVDZ(old))','1T Tight functions'); +INSERT INTO "basis_tab" VALUES(62,'Core/valence Functions (cc-pCVDZ)','1T Tight functions'); +INSERT INTO "basis_tab" VALUES(63,'Core/valence Functions (cc-pCVQZ(old))','3T Tight functions'); +INSERT INTO "basis_tab" VALUES(64,'Core/valence Functions (cc-pCVQZ)','3T Tight functions'); +INSERT INTO "basis_tab" VALUES(65,'Core/valence Functions (cc-pCVTZ(old))','2T Tight functions'); +INSERT INTO "basis_tab" VALUES(66,'Core/valence Functions (cc-pCVTZ)','2T Tight functions'); +INSERT INTO "basis_tab" VALUES(67,'DGauss A1 DFT Exchange Fitting','DFT Exchange Fitting'); +INSERT INTO "basis_tab" VALUES(68,'DHMS Polarization','1P Polarization Functions'); +INSERT INTO "basis_tab" VALUES(69,'DGauss A1 DFT Coulomb Fitting','DFT Coulomb Fitting'); +INSERT INTO "basis_tab" VALUES(70,'DGauss A2 DFT Coulomb Fitting','DFT Coulomb Fitting'); +INSERT INTO "basis_tab" VALUES(71,'DGauss A2 DFT Exchange Fitting','DFT Exchange Fitting'); +INSERT INTO "basis_tab" VALUES(72,'DZ (Dunning)','DZ Double Zeta: 2 Functions/AO'); +INSERT INTO "basis_tab" VALUES(73,'DZ + Rydberg (Dunning)','DZ1R Double Zeta: 2 Functions/AO'); +INSERT INTO "basis_tab" VALUES(74,'DZ + Double Rydberg (Dunning-Hay)','DZ2R Double Zeta + Double Rydberg Functions'); +INSERT INTO "basis_tab" VALUES(75,'DZP (Dunning)','DZP Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(76,'DZP','All-electron double zeta plus polarization functions.'); +INSERT INTO "basis_tab" VALUES(77,'DZP + Diffuse (Dunning)','DZPD Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(78,'DZP + Rydberg (Dunning)','DZP1R Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(79,'DZQ','N/A'); +INSERT INTO "basis_tab" VALUES(80,'DZP-DKH','All-electron double zeta valence quality plus polarization functions'); +INSERT INTO "basis_tab" VALUES(81,'DeMon Coulomb Fitting','DFT Coulomb Fitting'); +INSERT INTO "basis_tab" VALUES(82,'Def2-QZVP','N/A'); +INSERT INTO "basis_tab" VALUES(83,'Def2-QZVPD','def2-QZVPD Quadruple-Zeta-Valence basis set + Polarization + Diffuse basis functions'); +INSERT INTO "basis_tab" VALUES(84,'Def2-QZVPP','N/A'); +INSERT INTO "basis_tab" VALUES(85,'Def2-SV(P)','N/A'); +INSERT INTO "basis_tab" VALUES(86,'Def2-QZVPPD','def2-QZVPPD Quadruple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions'); +INSERT INTO "basis_tab" VALUES(87,'Def2-SVP','N/A'); +INSERT INTO "basis_tab" VALUES(88,'Def2-SVPD','def2-SVPD Split-Valence basis set + Polarization + Diffuse basis functions'); +INSERT INTO "basis_tab" VALUES(89,'Def2-TZVP','N/A'); +INSERT INTO "basis_tab" VALUES(90,'DZVP2 (DFT Orbital)','VDZP Valence Double Zeta + Polarization designed for DFT'); +INSERT INTO "basis_tab" VALUES(91,'Def2-TZVPD','def2-TZVPD Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions'); +INSERT INTO "basis_tab" VALUES(92,'Def2-TZVPP','N/A'); +INSERT INTO "basis_tab" VALUES(93,'Def2-TZVPPD','def2-TZVPPD Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions'); +INSERT INTO "basis_tab" VALUES(94,'Dunning-Hay Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(95,'Dunning-Hay Double Rydberg','2R Double Rydberg Functions'); +INSERT INTO "basis_tab" VALUES(96,'Dunning-Hay Rydberg','1R Rydberg Functions'); +INSERT INTO "basis_tab" VALUES(97,'ECP10MDF','N/A'); +INSERT INTO "basis_tab" VALUES(98,'ECP60MDF','N/A'); +INSERT INTO "basis_tab" VALUES(99,'Feller Misc. CVDZ','DZP Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(100,'Feller Misc. CVQZ','QZ3P Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(101,'Feller Misc. CVTZ','TZ2P Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(102,'GAMESS PVTZ','VTZP Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(103,'Glendening Polarization','1P Polarization functions'); +INSERT INTO "basis_tab" VALUES(104,'GAMESS VTZ','VTZ Valence Triple Zeta: 3 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(105,'HONDO7 Polarization','1P Polarization functions from HONDO7'); +INSERT INTO "basis_tab" VALUES(106,'DZVP (DFT Orbital)','VDZP Valence Double Zeta + Polarization designed for DFT'); +INSERT INTO "basis_tab" VALUES(107,'Hay-Wadt MB (n+1) ECP','MB Minimal Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(108,'Huzinaga Polarization','1P Polarization functions'); +INSERT INTO "basis_tab" VALUES(109,'IGLO-II','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(110,'Hay-Wadt VDZ (n+1) ECP','VDZ Valence Double Zeta designed for an ECP'); +INSERT INTO "basis_tab" VALUES(111,'IGLO-III','VTZP Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(112,'LANL08','Uncontracted basis set'); +INSERT INTO "basis_tab" VALUES(113,'LANL08+','uncontracted basis set + diffuse d function'); +INSERT INTO "basis_tab" VALUES(114,'LANL08d','Uncontracted basis + Polarization + Diffuse ECP'); +INSERT INTO "basis_tab" VALUES(115,'LANL08(f)','uncontracted basis set + f polarization'); +INSERT INTO "basis_tab" VALUES(116,'LANL2DZdp ECP Polarization','1P Polarization Functions'); +INSERT INTO "basis_tab" VALUES(117,'LANL2DZ ECP','DZ Double Zeta Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(118,'LANL2DZdp ECP','DZP Double Zeta + Polarization + Diffuse ECP'); +INSERT INTO "basis_tab" VALUES(119,'LANL2TZ','N/A'); +INSERT INTO "basis_tab" VALUES(120,'LANL2TZ(f)','TZ triple zeta basis set designed for an ECP + f polarization'); +INSERT INTO "basis_tab" VALUES(121,'Lanl2-[10s8p7d3f2g]','N/A'); +INSERT INTO "basis_tab" VALUES(122,'Lanl2-[5s4p4d2f]','N/A'); +INSERT INTO "basis_tab" VALUES(123,'LANL2TZ+','TZ triple zeta basis set designed for an ECP + diffuse d function'); +INSERT INTO "basis_tab" VALUES(124,'Lanl2-[6s4p4d2f]','N/A'); +INSERT INTO "basis_tab" VALUES(125,'Lanl2DZ+1d1f','Lanl2DZ+1d1f'); +INSERT INTO "basis_tab" VALUES(126,'Lanl2DZ+2s2p2d2f','N/A'); +INSERT INTO "basis_tab" VALUES(127,'MG3S','MG3S is a triple-zeta polarized basis set with diffuse functions on all heavy atoms. It is a modification of Pople''s 6-311++G** basis set.'); +INSERT INTO "basis_tab" VALUES(128,'MIDI (Huzinaga)','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(129,'MIDI!','VDZP Valence Double Zeta + Polarization on some atoms'); +INSERT INTO "basis_tab" VALUES(130,'MINI (Huzinaga)','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(131,'MINI (Scaled)','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(132,'McLean/Chandler VTZ','VTZ Valence Triple Zeta: 3 Functions/Valence AO'); +INSERT INTO "basis_tab" VALUES(133,'Modified Wachters-Hay basis for Zn','N/A'); +INSERT INTO "basis_tab" VALUES(134,'NASA Ames ANO','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(135,'NASA Ames ANO2','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(136,'NASA Ames cc-pCV5Z','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(137,'NASA Ames cc-pCVQZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(138,'NASA Ames cc-pCVTZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(139,'NASA Ames cc-pV5Z','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(140,'NASA Ames cc-pVTZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(141,'NASA Ames cc-pVQZ','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(142,'NLO-V','N/A'); +INSERT INTO "basis_tab" VALUES(143,'O-ANOL','N/A'); +INSERT INTO "basis_tab" VALUES(144,'Partridge Uncontracted 1','1D UNCONTR Uncontracted (s,p) Sets (Smallest)'); +INSERT INTO "basis_tab" VALUES(145,'Partridge Uncontracted 2','1D UNCONTR Uncontracted (s,p) Sets (Intermediate)'); +INSERT INTO "basis_tab" VALUES(146,'Partridge Uncontracted 4','1D UNCONTR Uncontracted (s,p) Sets (Large)'); +INSERT INTO "basis_tab" VALUES(147,'Partridge Uncontracted 3','1D UNCONTR Uncontracted (s,p) Sets (Large)'); +INSERT INTO "basis_tab" VALUES(148,'Pople (2d,2p) Polarization','2P Polarization functions associated with 6-311G'); +INSERT INTO "basis_tab" VALUES(149,'Pople (2df,2pd) Polarization','2P Polarization functions associated with 6-311G'); +INSERT INTO "basis_tab" VALUES(150,'Pople (3df,3pd) Polarization','3P Polarization functions associated with 6-31G and 6-311G'); +INSERT INTO "basis_tab" VALUES(151,'Pople-style Diffuse','1D Shared exponent, diffuse (s,p)'); +INSERT INTO "basis_tab" VALUES(152,'Pt - mDZP','Pt - mDZP (all electron basis set)'); +INSERT INTO "basis_tab" VALUES(153,'QZP','All-electron quadruple zeta plus polarization functions.'); +INSERT INTO "basis_tab" VALUES(154,'QZP-DKH','All-electron quadruple zeta valence quality plus polarization functions'); +INSERT INTO "basis_tab" VALUES(155,'Roos Augmented Double Zeta ANO','VDZPD Valence Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(156,'Roos Augmented Triple Zeta ANO','VTZ2PD Valence Triple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(157,'SARC-ZORA','Segmented all-electron relativistically contracted basis sets for ZORA'); +INSERT INTO "basis_tab" VALUES(158,'SARC-DKH','N/A'); +INSERT INTO "basis_tab" VALUES(159,'SDB-aug-cc-pVQZ Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(160,'SBKJC Polarized (p,2d) - LFK','N/A'); +INSERT INTO "basis_tab" VALUES(161,'SDB-aug-cc-pVQZ','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(162,'SBKJC VDZ ECP','VDZ Valence Double Zeta designed for an ECP'); +INSERT INTO "basis_tab" VALUES(163,'SDB-aug-cc-pVTZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(164,'SDB-aug-cc-pVTZ Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(165,'STO-2G','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(166,'SDB-cc-pVTZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(167,'SDB-cc-pVQZ','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(168,'STO-3G','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(169,'STO-3G*','MBP Minimal Basis + Polarization on second row'); +INSERT INTO "basis_tab" VALUES(170,'STO-3G* Polarization','1P Polarization functions from STO-3G*'); +INSERT INTO "basis_tab" VALUES(171,'SV (Dunning-Hay)','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(172,'STO-6G','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(173,'SV + Double Rydberg (Dunning-Hay)','VDZ2R Valence Double Zeta + Double Rydberg Functions'); +INSERT INTO "basis_tab" VALUES(174,'SV + Rydberg (Dunning-Hay)','VDZ1R Valence Double Zeta + Diffuse Rydberg Functions'); +INSERT INTO "basis_tab" VALUES(175,'SVP (Dunning-Hay)','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(176,'SVP + Diffuse (Dunning-Hay)','VDZPD Valence Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(177,'SVP + Diffuse + Rydberg','VDZPD1R Valence Double Zeta + Polar. + Diffuse + Rydberg'); +INSERT INTO "basis_tab" VALUES(178,'SVP + Rydberg (Dunning-Hay)','VDZP1R Valence Double Zeta + Polarization + Rydberg'); +INSERT INTO "basis_tab" VALUES(179,'Sadlej pVTZ','VTZ2P Valence Triple zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(180,'Sadlej+','For response calculations'); +INSERT INTO "basis_tab" VALUES(181,'Stuttgart RLC ECP','DZ Double Zeta Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(182,'TZ (Dunning)','VTZ Valence Triple Zeta: 3 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(183,'Stuttgart RSC Segmented/ECP','QZ Quadruple Zeta Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(184,'Stuttgart RSC 1997 ECP','DZ Double Zeta Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(185,'Stuttgart RSC ANO/ECP','QZ Quadruple Zeta Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(186,'TZP','All-electron triple zeta plus polarization functions.'); +INSERT INTO "basis_tab" VALUES(187,'TZP-DKH','All-electron triple zeta valence quality plus polarization functions'); +INSERT INTO "basis_tab" VALUES(188,'Wachters+f','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(189,'a','N/A'); +INSERT INTO "basis_tab" VALUES(190,'Weigend Coulomb Fitting','Improved Auxiliary Basis Sets'); +INSERT INTO "basis_tab" VALUES(191,'TZVP (DFT Orbital)','VTZP Valence Triple Zeta + Polarization designed for DFT'); +INSERT INTO "basis_tab" VALUES(192,'apr-cc-pV(Q+d)Z','apr-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.'); +INSERT INTO "basis_tab" VALUES(193,'aug-cc-pCV(T+d)Z','Core-valence basis sets for second-row atoms (Al-Ar)'); +INSERT INTO "basis_tab" VALUES(194,'aug-cc-pCV5Z','contractions incorrect for Al-Ar aug-cc-pCV5Z'); +INSERT INTO "basis_tab" VALUES(195,'aug-cc-pCVDZ','DZ2PD Double Zeta + Polarization + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(196,'aug-cc-pCVDZ-DK','QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(197,'aug-cc-pCVQZ','QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(198,'aug-cc-pCVQZ-DK','QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(199,'WTBS','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(200,'aug-cc-pCVTZ','TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(201,'aug-cc-pCVTZ-DK','QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(202,'UGBS','UGBS basis by de Castro and Jorge'); +INSERT INTO "basis_tab" VALUES(203,'aug-cc-pV(5+d)Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(204,'aug-cc-pV(5+d)Z','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(205,'aug-cc-pV(6+d)Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(206,'aug-cc-pV(D+d)Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(207,'aug-cc-pV(D+d)Z','VDZ2PD Valence Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(208,'aug-cc-pV(6+d)Z','V6Z5P Valence Sextuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(209,'aug-cc-pV(Q+d)Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(210,'aug-cc-pV(Q+d)Z','VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(211,'aug-cc-pV(T+d)Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(212,'aug-cc-pV(T+d)Z','VTZ2PD Valence Triple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(213,'aug-cc-pV5Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(214,'aug-cc-pV5Z-DK Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(215,'aug-cc-pV5Z-NR Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(216,'aug-cc-pV5Z','V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(217,'aug-cc-pV5Z-NR MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pV5Z-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(218,'aug-cc-pV5Z-DK','V5ZPD All-electron Douglas-Kroll Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(219,'aug-cc-pV5Z-NR','parse error in Sc aug-cc-pV5Z-NR'); +INSERT INTO "basis_tab" VALUES(220,'aug-cc-pV5Z-PP-RI Diffuse','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(221,'aug-cc-pV5Z-PP Diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(222,'aug-cc-pV5Z-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(223,'aug-cc-pV5Z-PP','V5ZPD Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(224,'aug-cc-pV5Z-PP MP2 Fitting','aug-cc-pV5Z-PP/MP2Fit auxiliary basis set diffuse functions'); +INSERT INTO "basis_tab" VALUES(225,'aug-cc-pV5Z-RI diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(226,'aug-cc-pV6Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(227,'aug-cc-pV5Z-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pV5Z-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(228,'aug-cc-pV5Z_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVnZ orbital basis sets'); +INSERT INTO "basis_tab" VALUES(229,'aug-cc-pV6Z','V6Z5P Valence Sextuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(230,'aug-cc-pV6Z-RI diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(231,'aug-cc-pVDZ Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(232,'aug-cc-pVDZ-DK Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(233,'aug-cc-pVDZ','VDZ2PD Valence Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(234,'aug-cc-pVDZ-PP Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(235,'aug-cc-pVDZ-DK','V5ZPD All-electron Douglas-Kroll Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(236,'aug-cc-pVDZ-PP-RI Diffuse','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(237,'aug-cc-pVDZ-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pVDZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(238,'aug-cc-pVDZ-PP','VDZPD Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(239,'aug-cc-pVDZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(240,'aug-cc-pVDZ-RI diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(241,'aug-cc-pVDZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVDZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(242,'aug-cc-pVDZ_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVnZ orbital basis sets'); +INSERT INTO "basis_tab" VALUES(243,'aug-cc-pVQZ Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(244,'aug-cc-pVQZ-DK Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(245,'aug-cc-pVQZ','VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(246,'aug-cc-pVQZ-NR Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(247,'aug-cc-pVQZ-NR MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pVQZ-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(248,'aug-cc-pVQZ-NR','VQZPD All-electron non-relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(249,'aug-cc-pVQZ-DK','VQZPD All-electron Douglas-Kroll Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(250,'aug-cc-pVQZ-PP Diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(251,'aug-cc-pVQZ-PP-RI Diffuse','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(252,'aug-cc-pVQZ-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pVQZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(253,'aug-cc-pVQZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(254,'aug-cc-pVQZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVQZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(255,'aug-cc-pVQZ-PP','VQZPD Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(256,'aug-cc-pVQZ-RI diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(257,'aug-cc-pVQZ_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVnZ orbital basis sets'); +INSERT INTO "basis_tab" VALUES(258,'aug-cc-pVTZ Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(259,'aug-cc-pVTZ MP2 Fitting','N/A'); +INSERT INTO "basis_tab" VALUES(260,'aug-cc-pVTZ-DK Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(261,'aug-cc-pVTZ','VTZ2PD Valence Triple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(262,'aug-cc-pVTZ-NR Diffuse','corrected diffuse functions for aug-cc-pVTZ for Sc'); +INSERT INTO "basis_tab" VALUES(263,'aug-cc-pVTZ-DK','VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(264,'aug-cc-pVTZ-NR','VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(265,'aug-cc-pVTZ-NR MP2 Fitting','N/A'); +INSERT INTO "basis_tab" VALUES(266,'aug-cc-pVTZ-PP Diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(267,'aug-cc-pVTZ-PP MP2 Fitting','aug-cc-pVTZ-PP/MP2Fit auxiliary basis set diffuse functions'); +INSERT INTO "basis_tab" VALUES(268,'aug-cc-pVTZ-PP-RI Diffuse','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(269,'aug-cc-pVTZ-PP','VTZPD Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(270,'aug-cc-pVTZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(271,'aug-cc-pVTZ-RI diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(272,'aug-cc-pVTZ_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVnZ orbital basis sets'); +INSERT INTO "basis_tab" VALUES(273,'aug-cc-pwCV5Z-DK','error in tight CV s functions for Fe aug-cc-pwCV5Z-DK'); +INSERT INTO "basis_tab" VALUES(274,'aug-cc-pwCV5Z','5Z4P Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(275,'aug-cc-pwCV5Z-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pwCV5Z-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(276,'aug-cc-pVTZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVTZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(277,'aug-cc-pwCVDZ','DZP Double Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(278,'aug-cc-pwCV5Z-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pwCV5Z-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(279,'aug-cc-pwCV5Z-NR','V5ZPD All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(280,'aug-cc-pwCVDZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pwCVDZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(281,'aug-cc-pwCVDZ-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pwCVDZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(282,'aug-cc-pwCVQZ','QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(283,'aug-cc-pwCVQZ-DK','VQZPD All-electron Douglas-Kroll Core-Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(284,'aug-cc-pwCVQZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pwCVQZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(285,'aug-cc-pwCVQZ-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pwCVQZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(286,'aug-cc-pwCVQZ-NR','VQZPD All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(287,'aug-cc-pwCVTZ','TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(288,'aug-cc-pwCVTZ-NR MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pwCVTZ-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(289,'aug-cc-pwCVTZ-NR','VTZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(290,'aug-cc-pwCVTZ-DK','N/A'); +INSERT INTO "basis_tab" VALUES(291,'aug-cc-pwCVTZ-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pwCVTZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(292,'aug-cc-pwCVTZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pwCVTZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(293,'aug-mcc-pV5Z','V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(294,'aug-mcc-pV6Z','V6Z5P Valence Sextuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(295,'aug-mcc-pV7Z','V7Z6P Valence Septuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(296,'aug-mcc-pV8Z','V8Z7P Valence Octuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(297,'aug-mcc-pVQZ','VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(298,'aug-mcc-pVTZ','VTZ2PD Valence Triple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(299,'aug-pV7Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(300,'aug-pV7Z','V7Z6P Valence Septuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(301,'aug-pc-0','N/A'); +INSERT INTO "basis_tab" VALUES(302,'aug-pc-2','N/A'); +INSERT INTO "basis_tab" VALUES(303,'aug-pc-4','N/A'); +INSERT INTO "basis_tab" VALUES(304,'aug-pcJ-0','N/A'); +INSERT INTO "basis_tab" VALUES(305,'aug-pc-1','N/A'); +INSERT INTO "basis_tab" VALUES(306,'aug-pcJ-0_2006','N/A'); +INSERT INTO "basis_tab" VALUES(307,'aug-pcJ-1','N/A'); +INSERT INTO "basis_tab" VALUES(308,'aug-pcJ-1_2006','N/A'); +INSERT INTO "basis_tab" VALUES(309,'aug-pc-3','N/A'); +INSERT INTO "basis_tab" VALUES(310,'aug-pcJ-2','N/A'); +INSERT INTO "basis_tab" VALUES(311,'aug-pcJ-2_2006','N/A'); +INSERT INTO "basis_tab" VALUES(312,'aug-pcJ-3','N/A'); +INSERT INTO "basis_tab" VALUES(313,'aug-pcJ-3_2006','N/A'); +INSERT INTO "basis_tab" VALUES(314,'aug-pcJ-4','N/A'); +INSERT INTO "basis_tab" VALUES(315,'aug-pcS-0','N/A'); +INSERT INTO "basis_tab" VALUES(316,'aug-pcS-2','N/A'); +INSERT INTO "basis_tab" VALUES(317,'aug-pcS-1','N/A'); +INSERT INTO "basis_tab" VALUES(318,'aug-pcJ-4_2006','N/A'); +INSERT INTO "basis_tab" VALUES(319,'aug-pcS-3','N/A'); +INSERT INTO "basis_tab" VALUES(320,'aug-pcS-4','N/A'); +INSERT INTO "basis_tab" VALUES(321,'aug-pcSseg-0','N/A'); +INSERT INTO "basis_tab" VALUES(322,'aug-pcSseg-1','N/A'); +INSERT INTO "basis_tab" VALUES(323,'aug-pcSseg-3','N/A'); +INSERT INTO "basis_tab" VALUES(324,'aug-pcSseg-2','N/A'); +INSERT INTO "basis_tab" VALUES(325,'aug-pcseg-0','Valence Double Zeta, Diffuse Augmented, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(326,'aug-pcSseg-4','N/A'); +INSERT INTO "basis_tab" VALUES(327,'aug-pcseg-1','Polarized Valence Double Zeta, Diffuse Augmented, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(328,'aug-pcseg-2','Polarized Valence Triple Zeta, Diffuse Augmented, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(329,'aug-pcseg-3','Polarized Valence Quadruple Zeta, Diffuse Augmented, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(330,'cc-pCV5Z0','V5Z4P Valence Quintuple Zeta + Tight s and p functions'); +INSERT INTO "basis_tab" VALUES(331,'aug-pcseg-4','Polarized Valence Pentuble Zeta, Diffuse Augmented, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(332,'cc-pCV6Z(old)','6Z5P Sextuple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(333,'cc-pCV6Z','correlation consistent core-valence sextuple-zeta basis sets for Al-Ar'); +INSERT INTO "basis_tab" VALUES(334,'cc-pCV5Z','N/A'); +INSERT INTO "basis_tab" VALUES(335,'cc-pCVDZ','DZP Double Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(336,'cc-pCVDZ(old)','DZP Double Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(337,'cc-pCVDZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(338,'cc-pCVDZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pCVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(339,'cc-pCVQZ','QZ3P Quadruple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(340,'cc-pCVQZ(old)','QZ3P Quadruple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(341,'cc-pCVQZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(342,'cc-pCVQZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pCVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(343,'cc-pCVTZ','TZ2P Triple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(344,'cc-pCVTZ(old)','TZ2P Triple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(345,'cc-pCVTZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(346,'cc-pCVTZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pCVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(347,'cc-pV(5+d)Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(348,'cc-pV(5+d)Z','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(349,'cc-pV(6+d)Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(350,'cc-pV(6+d)Z','V6Z5P Valence Sextuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(351,'cc-pV(D+d)Z','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(352,'cc-pV(D+d)Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(353,'cc-pV(Q+d)Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(354,'cc-pV(Q+d)Z','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(355,'cc-pV(T+d)Z','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(356,'cc-pV(T+d)Z+','cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z+ basis set of Dunning and coworkers augmented with only s and p diffuse functions of Pople and coworkers on the heavy atoms.'); +INSERT INTO "basis_tab" VALUES(357,'cc-pV(T+d)Z-DK','tight-d cc-pV(T+d)Z-DK for Al-Ar'); +INSERT INTO "basis_tab" VALUES(358,'cc-pV(T+d)Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(359,'cc-pV5Z(fi/sf/fw)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(360,'cc-pV5Z(fi/sf/sc)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(361,'cc-pV5Z(pt/sf/fw)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(362,'cc-pV5Z(fi/sf/lc)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(363,'cc-pV5Z(pt/sf/lc)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(364,'cc-pV5Z','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(365,'cc-pV5Z(pt/sf/sc)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(366,'cc-pV5Z-NR MP2 Fitting','MP2 auxiliary basis for use with cc-pV5Z-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(367,'cc-pV5Z-PP MP2 Fitting','MP2 auxiliary basis for use with cc-pV5Z-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(368,'cc-pV5Z-PP','cc-pV5Z-PP for Hf - Pt'); +INSERT INTO "basis_tab" VALUES(369,'cc-pV5Z-NR','5Z4P All-electron non-relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(370,'cc-pV5Z-DK','V5Z4P Douglas-Kroll Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(371,'cc-pV5Z-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(372,'cc-pV5Z-PP-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(373,'cc-pV5Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(374,'cc-pV6Z','V6Z5P Valence Sextuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(375,'cc-pV8Z','V7Z6P Valence Octuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(376,'cc-pV6Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(377,'cc-pV9Z','V7Z6P Valence Octuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(378,'cc-pVDZ','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(379,'cc-pVDZ(fi/sf/fw)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(380,'cc-pVDZ(fi/sf/lc)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(381,'cc-pVDZ(fi/sf/sc)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(382,'cc-pVDZ(pt/sf/lc)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(383,'cc-pVDZ(pt/sf/fw)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(384,'cc-pVDZ(pt/sf/sc)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(385,'cc-pVDZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(386,'cc-pVDZ(seg-opt)','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(387,'cc-pVDZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(388,'cc-pVDZ-PP','cc-pVDZ-PP for Hf - Pt'); +INSERT INTO "basis_tab" VALUES(389,'cc-pVDZ-DK','VDZP Douglas-Kroll Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(390,'cc-pVDZ-PP MP2 Fitting','cc-pVDZ-PP MP2 Fitting'); +INSERT INTO "basis_tab" VALUES(391,'cc-pVDZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(392,'cc-pVDZ-PP-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(393,'cc-pVDZ-fit2-1','VDZP RI-MP2 double zeta fitting basis set'); +INSERT INTO "basis_tab" VALUES(394,'cc-pVDZ-RI','N/A'); +INSERT INTO "basis_tab" VALUES(395,'cc-pVQZ(pt/sf/fw)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(396,'cc-pVQZ(fi/sf/lc)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(397,'cc-pVQZ(fi/sf/fw)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(398,'cc-pVQZ(fi/sf/sc)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(399,'cc-pVQZ(pt/sf/lc)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(400,'cc-pVQZ','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(401,'cc-pVQZ(seg-opt)','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(402,'cc-pVQZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(403,'cc-pVQZ(pt/sf/sc)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(404,'cc-pVQZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(405,'cc-pVQZ-DK','VQZ3P Douglas-Kroll Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(406,'cc-pVQZ-NR','QZ3P All-electron non-relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(407,'cc-pVQZ-NR MP2 Fitting','MP2 auxiliary basis for use with cc-pVQZ-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(408,'cc-pVQZ-PP','N/A'); +INSERT INTO "basis_tab" VALUES(409,'cc-pVQZ-PP MP2 Fitting','MP2 auxiliary basis set for use with cc-pVQZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(410,'cc-pVQZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(411,'cc-pVQZ-PP-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(412,'cc-pVQZ-RI','N/A'); +INSERT INTO "basis_tab" VALUES(413,'cc-pVTZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(414,'cc-pVTZ MP2 Fitting','MP2 auxiliary basis to be used with cc-pVTZ-NR AO basis'); +INSERT INTO "basis_tab" VALUES(415,'cc-pVTZ(fi/sf/fw)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(416,'cc-pVTZ(fi/sf/lc)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(417,'cc-pVTZ(fi/sf/sc)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(418,'cc-pVTZ(pt/sf/fw)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(419,'cc-pVTZ(pt/sf/lc)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(420,'cc-pVTZ+','cc-pVTZ basis set augmented with diffuse functions from 6-31+G basis set.'); +INSERT INTO "basis_tab" VALUES(421,'cc-pVTZ(pt/sf/sc)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(422,'cc-pVTZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(423,'cc-pVTZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(424,'cc-pVTZ-DK','N/A'); +INSERT INTO "basis_tab" VALUES(425,'cc-pVTZ(seg-opt)','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(426,'cc-pVTZ-PP','cc-pVTZ-PP for Hf - Pt'); +INSERT INTO "basis_tab" VALUES(427,'cc-pVTZ-NR','TZ2P All-electron non-relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(428,'cc-pVTZ-PP MP2 Fitting','cc-pVTZ-PP MP2 Fitting auxiliary basis set'); +INSERT INTO "basis_tab" VALUES(429,'cc-pwCV5Z Core Set','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(430,'cc-pVTZ-fit2-1','VTZP RI-MP2 triple zeta fitting basis set'); +INSERT INTO "basis_tab" VALUES(431,'cc-pVTZ-PP-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(432,'cc-pwCV5Z','5Z4P Quintuple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(433,'cc-pVTZ-RI','N/A'); +INSERT INTO "basis_tab" VALUES(434,'cc-pVTZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(435,'cc-pwCV5Z Tight','4T Tight Functions'); +INSERT INTO "basis_tab" VALUES(436,'cc-pwCV5Z-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(437,'cc-pwCV5Z-PP MP2 Fitting','MP2 auxiliary basis for use with cc-pwCV5Z-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(438,'cc-pwCV5Z-PP','cc-pwCV5Z-PP for Hf - Pt'); +INSERT INTO "basis_tab" VALUES(439,'cc-pwCV5Z-RI tight','N/A'); +INSERT INTO "basis_tab" VALUES(440,'cc-pwCV5Z-NR','5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(441,'cc-pwCV5Z-DK','5Z4P All-electron Douglas-Kroll Core-Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(442,'cc-pwCVDZ Tight','1T Tight Functions'); +INSERT INTO "basis_tab" VALUES(443,'cc-pwCVDZ','DZP Double Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(444,'cc-pwCVDZ-RI tight','N/A'); +INSERT INTO "basis_tab" VALUES(445,'cc-pwCVDZ-PP MP2 Fitting','MP2 auxiliary basis for use with cc-pwCVDZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(446,'cc-pwCVDZ-PP','N/A'); +INSERT INTO "basis_tab" VALUES(447,'cc-pwCVDZ-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(448,'cc-pwCVQZ Tight','3T Tight Functions'); +INSERT INTO "basis_tab" VALUES(449,'cc-pwCVQZ','QZ3P Quadruple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(450,'cc-pwCVQZ-DK','QZ3P All-electron Douglas-Kroll Core-Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(451,'cc-pwCVQZ-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(452,'cc-pwCVQZ-PP','N/A'); +INSERT INTO "basis_tab" VALUES(453,'cc-pwCVQZ-PP MP2 Fitting','cc-pwCVQZ-PP MP2 fitting auxiliary basis set'); +INSERT INTO "basis_tab" VALUES(454,'cc-pwCVQZ-NR','QZ3P All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(455,'cc-pwCVQZ-RI tight','N/A'); +INSERT INTO "basis_tab" VALUES(456,'cc-pwCVTZ Tight','2T Tight Functions'); +INSERT INTO "basis_tab" VALUES(457,'cc-pwCVTZ','TZ2P Triple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(458,'cc-pwCVTZ-NR MP2 Fitting','MP2 auxiliary basis for use with cc-pwCVTZ-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(459,'cc-pwCVTZ-PP MP2 Fitting','MP2 auxiliary basis for use with cc-pwCVTZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(460,'cc-pwCVTZ-RI tight','N/A'); +INSERT INTO "basis_tab" VALUES(461,'cc-pwCVTZ-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(462,'cc-pwCVTZ-NR','TZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(463,'cc-pwCVTZ-DK','N/A'); +INSERT INTO "basis_tab" VALUES(464,'ccJ-pV5Z','augmented quintuple zeta Dunning basis sets optimized for spin-spin coupling constants'); +INSERT INTO "basis_tab" VALUES(465,'ccJ-pVDZ','augmented double zeta Dunning basis sets optimized for spin-spin coupling constants'); +INSERT INTO "basis_tab" VALUES(466,'ccJ-pVQZ','augmented quadruple zeta Dunning basis sets optimized for spin-spin coupling constants'); +INSERT INTO "basis_tab" VALUES(467,'ccJ-pVTZ','augmented triple zeta Dunning basis sets optimized for spin-spin coupling constants'); +INSERT INTO "basis_tab" VALUES(468,'ccemd-2','N/A'); +INSERT INTO "basis_tab" VALUES(469,'ccemd-3','The ccemd-3 basis set'); +INSERT INTO "basis_tab" VALUES(470,'coemd-2','N/A'); +INSERT INTO "basis_tab" VALUES(471,'coemd-4','Basis set for computing moments of the electron momentum density at a 10^-4 relative accuracy'); +INSERT INTO "basis_tab" VALUES(472,'d-aug-cc-pV5Z Diffuse','2D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(473,'coemd-ref','CBS limit basis set for computing moments of the electron momentum density'); +INSERT INTO "basis_tab" VALUES(474,'d-aug-cc-pV5Z','V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(475,'coemd-3','Basis set for computing moments of the electron momentum density at a 10^-3 relative accuracy'); +INSERT INTO "basis_tab" VALUES(476,'d-aug-cc-pV6Z Diffuse','2D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(477,'d-aug-cc-pV6Z','V6Z5P Valence Sextuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(478,'d-aug-cc-pVDZ','VDZ2PD Valence Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(479,'d-aug-cc-pVDZ Diffuse','2D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(480,'d-aug-cc-pVQZ','VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(481,'d-aug-cc-pVQZ Diffuse','2D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(482,'d-aug-cc-pVTZ Diffuse','2D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(483,'d-aug-cc-pVTZ','VTZ2PD Valence Triple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(484,'dhf-SV(P)','N/A'); +INSERT INTO "basis_tab" VALUES(485,'dhf-SVP','N/A'); +INSERT INTO "basis_tab" VALUES(486,'dhf-QZVPP','N/A'); +INSERT INTO "basis_tab" VALUES(487,'dhf-QZVP','N/A'); +INSERT INTO "basis_tab" VALUES(488,'dhf-TZVP','N/A'); +INSERT INTO "basis_tab" VALUES(489,'jareds cc-pVDZ','N/A'); +INSERT INTO "basis_tab" VALUES(490,'dhf-TZVPP','N/A'); +INSERT INTO "basis_tab" VALUES(491,'jul-cc-pV(D+d)Z','jul-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(492,'jul-cc-pV(T+d)Z','jul-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(493,'jun-cc-pV(D+d)Z','jun-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(494,'jul-cc-pV(Q+d)Z','jul-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(495,'jun-cc-pV(Q+d)Z','jun-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.'); +INSERT INTO "basis_tab" VALUES(496,'jun-cc-pV(T+d)Z','jun-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(497,'kr-augccpvqz','kr-augccpvqz'); +INSERT INTO "basis_tab" VALUES(498,'m6-31G*','Improved 6-31G* basis set for first-row transition metals'); +INSERT INTO "basis_tab" VALUES(499,'m6-31G','Improved 6-31G basis set for first-row transition metals'); +INSERT INTO "basis_tab" VALUES(500,'maug-cc-pV(D+d)Z','maug-cc-pV(D+d)Z basis set is the cc-pV(D+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(D+d)Z, which we abbreviate maug-cc-pV(D+d)Z.'); +INSERT INTO "basis_tab" VALUES(501,'maug-cc-pV(T+d)Z','Minimally augmented cc-pV(T+d)Z'); +INSERT INTO "basis_tab" VALUES(502,'maug-cc-pV(Q+d)Z','maug-cc-pV(Q+d)Z basis set is the cc-pV(Q+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(Q+d)Z, which we abbreviate maug-cc-pV(Q+d)Z.'); +INSERT INTO "basis_tab" VALUES(503,'maug-cc-pVDZ','maug-cc-pVDZ basis set is the cc-pVDZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVDZ, which we abbreviate maug-cc-pVDZ.'); +INSERT INTO "basis_tab" VALUES(504,'maug-cc-pVQZ','maug-cc-pVQZ basis set is the cc-pVQZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVQZ, which we abbreviate maug-cc-pVQZ'); +INSERT INTO "basis_tab" VALUES(505,'maug-cc-pVTZ','maug-cc-pVTZ basis set is the cc-pVTZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVTZ, which we abbreviate maug-cc-pVTZ.'); +INSERT INTO "basis_tab" VALUES(506,'may-cc-pV(Q+d)Z','may-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(507,'may-cc-pV(T+d)Z','may-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(508,'pSBKJC','Electrically polarized valence basis sets for the SBKJC effective core potential developed for calculations of dynamic polarizabilities and Raman intensities'); +INSERT INTO "basis_tab" VALUES(509,'modified LANL2DZ','transition-metal LANL2DZ basis sets including optimized outer p functions'); +INSERT INTO "basis_tab" VALUES(510,'pV6Z','V6Z5P Valence Sextuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(511,'pc-0','N/A'); +INSERT INTO "basis_tab" VALUES(512,'pV7Z','V7Z6P Valence Septuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(513,'pc-1','N/A'); +INSERT INTO "basis_tab" VALUES(514,'pc-2','N/A'); +INSERT INTO "basis_tab" VALUES(515,'pc-3','N/A'); +INSERT INTO "basis_tab" VALUES(516,'pcJ-0','N/A'); +INSERT INTO "basis_tab" VALUES(517,'pcJ-0_2006','N/A'); +INSERT INTO "basis_tab" VALUES(518,'pc-4','N/A'); +INSERT INTO "basis_tab" VALUES(519,'pcJ-1','N/A'); +INSERT INTO "basis_tab" VALUES(520,'pcJ-1_2006','N/A'); +INSERT INTO "basis_tab" VALUES(521,'pcJ-2','N/A'); +INSERT INTO "basis_tab" VALUES(522,'pcJ-2_2006','N/A'); +INSERT INTO "basis_tab" VALUES(523,'pcJ-3','N/A'); +INSERT INTO "basis_tab" VALUES(524,'pcJ-3_2006','N/A'); +INSERT INTO "basis_tab" VALUES(525,'pcJ-4','N/A'); +INSERT INTO "basis_tab" VALUES(526,'pcS-0','N/A'); +INSERT INTO "basis_tab" VALUES(527,'pcJ-4_2006','N/A'); +INSERT INTO "basis_tab" VALUES(528,'pcS-1','N/A'); +INSERT INTO "basis_tab" VALUES(529,'pcS-2','N/A'); +INSERT INTO "basis_tab" VALUES(530,'pcSseg-0','N/A'); +INSERT INTO "basis_tab" VALUES(531,'pcS-3','N/A'); +INSERT INTO "basis_tab" VALUES(532,'pcS-4','N/A'); +INSERT INTO "basis_tab" VALUES(533,'pcSseg-2','N/A'); +INSERT INTO "basis_tab" VALUES(534,'pcSseg-1','N/A'); +INSERT INTO "basis_tab" VALUES(535,'pcSseg-3','N/A'); +INSERT INTO "basis_tab" VALUES(536,'pcemd-2','The pcemd-2 basis set'); +INSERT INTO "basis_tab" VALUES(537,'pcemd-3','N/A'); +INSERT INTO "basis_tab" VALUES(538,'pcseg-0','Valence Double Zeta, DFT optimized'); +INSERT INTO "basis_tab" VALUES(539,'pcemd-4','The pcemd-4 basis set'); +INSERT INTO "basis_tab" VALUES(540,'pcSseg-4','N/A'); +INSERT INTO "basis_tab" VALUES(541,'pcseg-1','Polarized Valence Double Zeta, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(542,'s3-21G','Spin-state corrected 3-21G basis set'); +INSERT INTO "basis_tab" VALUES(543,'s3-21G*','Spin-state corrected 3-21G* basis set'); +INSERT INTO "basis_tab" VALUES(544,'pcseg-2','Polarized Valence Triple Zeta, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(545,'pcseg-4','Polarized Valence Pentuble Zeta, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(546,'s6-31G*','Spin-state corrected 6-31G* basis set'); +INSERT INTO "basis_tab" VALUES(547,'pcseg-3','Polarized Valence Quadruple Zeta, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(548,'un-pcemd-ref','The un-pcemd-ref basis set'); +INSERT INTO "basis_tab" VALUES(549,'un-ccemd-ref','The un-ccemd-ref basis set'); +INSERT INTO "basis_tab" VALUES(550,'s6-31G','Spin-state corrected 6-31G basis set'); +CREATE TABLE data_tab( + basis_id INTEGER, + elt TEXT, + data TEXT, + FOREIGN KEY(basis_id) + REFERENCES basis_tab(basis_id) + ); +INSERT INTO "data_tab" VALUES(1,'Na','SODIUM +D 1 + 1 0.1750000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'Mg','MAGNESIUM +D 1 + 1 0.1750000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'Al','ALUMINUM +D 1 + 1 0.3250000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'Si','SILICON +D 1 + 1 0.4500000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'P','PHOSPHORUS +D 1 + 1 0.5500000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'S','SULFUR +D 1 + 1 0.6500000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'Cl','CHLORINE +D 1 + 1 0.7500000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'Ar','ARGON +D 1 + 1 0.8500000 1.0000000'); +INSERT INTO "data_tab" VALUES(2,'H','HYDROGEN +S 2 + 1 13.01072961 0.13140985 + 2 1.96226117 0.92113973 +S 2 + 1 0.44453873 0.52276833 + 2 0.12194975 0.54767537'); +INSERT INTO "data_tab" VALUES(2,'He','HELIUM +S 2 + 1 38.35494849 0.14069699 + 2 5.76890973 0.91521787 +S 2 + 1 1.23994099 0.51813571 + 2 0.29757820 0.56557984'); +INSERT INTO "data_tab" VALUES(2,'Li','LITHIUM +S 4 + 1 6.22125269 0.78078507 + 2 22.26326619 0.24241842 + 3 97.91236393 0.05071977 + 4 651.92839884 0.00665110 +L 2 + 1 0.63321114 0.44939164 0.97820115 + 2 1.93174060 0.60321101 0.03119495 +L 2 + 1 0.07245156 0.50531424 0.56074416 + 2 0.02810692 0.53432442 0.50410730'); +INSERT INTO "data_tab" VALUES(2,'Be','BERYLLIUM +S 4 + 1 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114.2203000 0.0258280 + 5 37.1091000 0.0850470 + 6 20.4579000 -0.2003710 +P 1 + 1 14.5932000 1.0000000 +P 1 + 1 6.5275000 1.0000000 +P 1 + 1 3.2448000 1.0000000 +P 1 + 1 1.4504000 1.0000000 +P 1 + 1 0.6635000 1.0000000 +P 1 + 1 0.2858000 1.0000000 +P 1 + 1 0.0800000 1.0000000 +D 6 + 1 484.5275000 0.0022860 + 2 146.6655000 0.0186290 + 3 56.3779000 0.0740880 + 4 23.6711000 0.1615540 + 5 9.4401000 0.3080910 + 6 4.3712000 0.4483340 +D 1 + 1 1.9580000 1.0000000 +D 1 + 1 0.7272000 1.0000000 +D 1 + 1 0.2460000 1.0000000 +D 1 + 1 0.0744000 1.0000000 +F 5 + 1 175.1559000 0.0041020 + 2 62.8909000 0.0390860 + 3 28.3624000 0.1470440 + 4 13.2478000 0.2710920 + 5 6.1440000 0.3456650 +F 1 + 1 2.7623000 1.0000000 +F 1 + 1 1.1574000 1.0000000 +F 1 + 1 0.4244000 1.0000000 +G 4 + 1 28.3624000 0.0479050 + 2 13.2478000 0.1501280 + 3 6.1440000 0.3229110 + 4 2.7623000 0.4444940 +G 1 + 1 1.1574000 1.0000000 +G 1 + 1 0.4244000 1.0000000'); +CREATE TABLE format_tab(format TEXT); +INSERT INTO "format_tab" VALUES('GAMESS-US'); +DELETE FROM sqlite_sequence; +INSERT INTO "sqlite_sequence" VALUES('basis_tab',550); +CREATE VIEW output_tab AS + SELECT basis_id, + name, + description, + elt, + data + FROM basis_tab + NATURAL JOIN data_tab; +COMMIT; diff --git a/db/Pseudo.db b/db/Pseudo.db deleted file mode 100644 index 3633a10..0000000 Binary files a/db/Pseudo.db and /dev/null differ diff --git a/src/EMSL_local.py b/src/EMSL_local.py index d9ed609..b0e561f 100644 --- a/src/EMSL_local.py +++ b/src/EMSL_local.py @@ -5,6 +5,7 @@ import re import sys import os +from misc.sqlit import connect4git def checkSQLite3(db_path): """Check if the db_path is a good one""" @@ -100,10 +101,16 @@ class EMSL_local(object): All the method for using the EMSL db localy """ - def __init__(self, db_path=None): - self.db_path = db_path + def __init__(self, db_path=None, db_dump_path=None): + +# print db_path +# print db_dump_path + + if db_path: + self.conn = sqlite3.connect(db_path) + if db_dump_path: + self.conn = connect4git(db_dump_path) - self.conn = sqlite3.connect(self.db_path) self.c = self.conn.cursor() self.c.execute("SELECT * from format_tab") diff --git a/src/misc/sqlit.py b/src/misc/sqlit.py new file mode 100644 index 0000000..918a2e0 --- /dev/null +++ b/src/misc/sqlit.py @@ -0,0 +1,182 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +import os +import sys + +try: + import sqlite3 +except: + print "Sorry, you need sqlite3" + sys.exit(1) + + +# +# _____ _ _ _ +# / ___| | |(_)| | +# \ `--. __ _ | | _ | |_ +# `--. \ / _` || || || __| +# /\__/ /| (_| || || || |_ +# \____/ \__, ||_||_| \__| +# | | +# |_| +# You cannot Diff / Merge sqlite binary file. But you can dump it into +# a plain text file with contain the list of command needed to recreate +# the db_file. +# (`sqlite3 db_file .dump > dump_file` For a example of dump file, see below +# in the main section) +# +# This dump_file can be added to your git. +# +# This module ensure the coherencies between the db_file and the dump_file + +class ConnectionForGit(sqlite3.Connection): + + """ + A sqlite3 connection for Git. It will always dumps the db when needed. + (`sqlite3 db_file .dump > dump_file`) + so now you can add dump_path to your git and work with the db like always. + The main idea is: + - When you create a sqlite3 connection: create or update the .db file + - When you commit: update the .dump file + /!\ If you create a table, you -maybe- need to make a dummy commit + for update the dump + """ + + def __init__(self, db_path, dump_path, *args, **kwargs): + super(ConnectionForGit, self).__init__(db_path, *args, **kwargs) + self.db_path = db_path + self.dump_path = dump_path + + def commit(self): + ''' + 0/ Update the DB if needed + (aka if the dump is more recent than the db) + 1/ Commit in the DB + 2/ Dump the DB + (`sqlite3 db_file .dump > dump_file`) + ''' + try: + ConnectionForGit.dump_to_sqlite(self.dump_path, self.db_path) + sqlite3.Connection.commit(self) + except sqlite3.Error: + raise + else: + ConnectionForGit.sqlite_to_dump(self.db_path, self.dump_path) + + @staticmethod + def isSQLite3(filename): + """ + Verify is filename is a SQLite3 format db + """ + from os.path import isfile, getsize + + if not isfile(filename): + return False + # SQLite database file header is 100 bytes + if getsize(filename) < 100: + return False + + with open(filename, 'rb') as fd: + header = fd.read(100) + + if header[:16] == 'SQLite format 3\x00': + return True + else: + return False + + @staticmethod + def dump_to_sqlite(dump_path, db_path): + """ + Take a dump and populate the db if the dump is the most recent + 0/ If no .dump file touch it + 1/ If no .db file populate it + 2/ Check the date a modify accordingly + """ + if not os.path.isfile(dump_path): + os.system('touch {0}'.format(dump_path)) + if not os.path.isfile(db_path): + os.system("sqlite3 {0} < {1}".format(db_path, dump_path)) + else: + dump_time = os.path.getmtime(dump_path) + db_time = os.path.getmtime(db_path) + if dump_time > db_time: + os.system("rm {0}".format(db_path)) + os.system("sqlite3 {0} < {1}".format(db_path, dump_path)) + + @staticmethod + def sqlite_to_dump(db_path, dump_path): + """ + Take a db and dump it if the db is the most recent + """ + + if not ConnectionForGit.isSQLite3(db_path): + raise sqlite3.Error + + dump_time = os.path.getmtime(dump_path) + db_time = os.path.getmtime(db_path) + if db_time > dump_time: + os.system("sqlite3 {0} .dump > {1}".format(db_path, dump_path)) + os.system("touch {0}".format(db_path)) + + +def connect4git(dump_path, db_path=None, *args, **kwargs): + ''' + dump_path : Is the sqlite dump file you will monitor with git. + db_path : Is the <> sqlite3 file. + + 0/ Update and create the db if needed + (aka if the dump is more recent than the db) + 1/ Return a connection the db (a ConnectionForGit instance) + ''' + + if not db_path: + db_path = "{0}.db".format(os.path.splitext(dump_path)[0]) + + try: + ConnectionForGit.dump_to_sqlite(dump_path, db_path) + except: + raise + else: + return ConnectionForGit(db_path, dump_path, *args, **kwargs) + + +# ___ ___ _ +# | \/ | (_) +# | . . | __ _ _ _ __ +# | |\/| |/ _` | | '_ \ +# | | | | (_| | | | | | +# \_| |_/\__,_|_|_| |_| +# +if __name__ == "__main__": + # From the famous http://zetcode.com/db/sqlitepythontutorial/ + + # It will create a test.dump and a test.db + # You can git add the test.dump and do your work like always in the db. + con = connect4git('test.dump') + + with con: + cur = con.cursor() + cur.execute("CREATE TABLE Cars(Id INT, Name TEXT, Price INT)") + cur.execute("INSERT INTO Cars VALUES(1,'Audi',52642)") + cur.execute("INSERT INTO Cars VALUES(2,'Mercedes',57127)") + cur.execute("INSERT INTO Cars VALUES(3,'Skoda',9000)") + cur.execute("INSERT INTO Cars VALUES(4,'Volvo',29000)") + cur.execute("INSERT INTO Cars VALUES(5,'Bentley',350000)") + cur.execute("INSERT INTO Cars VALUES(6,'Citroen',21000)") + cur.execute("INSERT INTO Cars VALUES(7,'Hummer',41400)") + cur.execute("INSERT INTO Cars VALUES(8,'Volkswagen',21600)") + + # Test.db : + # + # PRAGMA foreign_keys=OFF; + # BEGIN TRANSACTION; + # CREATE TABLE Cars(Id INT, Name TEXT, Price INT); + # INSERT INTO "Cars" VALUES(1,'Audi',52642); + # INSERT INTO "Cars" VALUES(2,'Mercedes',57127); + # INSERT INTO "Cars" VALUES(3,'Skoda',9000); + # INSERT INTO "Cars" VALUES(4,'Volvo',29000); + # INSERT INTO "Cars" VALUES(5,'Bentley',350000); + # INSERT INTO "Cars" VALUES(6,'Citroen',21000); + # INSERT INTO "Cars" VALUES(7,'Hummer',41400); + # INSERT INTO "Cars" VALUES(8,'Volkswagen',21600); + # COMMIT;