mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Added EMSL_local in qp_create..
This commit is contained in:
parent
17ee86908f
commit
1f9a128793
10
Makefile
10
Makefile
@ -7,7 +7,7 @@ BLUE=[34m
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BLACK=(B[m
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.PHONY: doc src curl m4 ocaml irpf90
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.PHONY: doc src curl m4 ocaml irpf90 emsl
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default:
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exec ./setup_environment.sh
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@ -15,6 +15,7 @@ default:
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curl: bin/curl
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m4: bin/m4
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irpf90: bin/irpf90
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emsl: EMSL_Basis
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EZFIO: bin/irpf90
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$(info $(BLUE)===== Fetching EZFIO from the web ===== $(BLACK))
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@ -25,6 +26,11 @@ EZFIO: bin/irpf90
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$(MAKE) -C src $$PWD/EZFIO
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touch EZFIO
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EMSL_Basis:
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$(info $(BLUE)===== Fetching EMSL_Basis_Set_Exchange_Local from the web ===== $(BLACK))
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@sleep 1
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QPACKAGE_ROOT=$$PWD ./scripts/install_emsl.sh | tee install_emsl.log
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bin/irpf90:
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$(info $(BLUE)===== Fetching IRPF90 from the web ===== $(BLACK))
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@sleep 1
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@ -55,7 +61,7 @@ bin/m4:
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QPACKAGE_ROOT=$$PWD ./scripts/install_m4.sh | tee install_m4.log
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ocaml: curl m4
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ocaml: curl m4 emsl
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- rm -f -- ocaml/Qptypes.ml
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$(MAKE) ocaml/Qptypes.ml
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@ -1,466 +0,0 @@
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HYDROGEN
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S 2
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1 5.4471780 0.1562850
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2 0.8245470 0.9046910
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S 1
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1 0.1831920 1.0000000
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S 1
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1 0.0360000 1.0000000
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LITHIUM
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S 3
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1 36.8382000 0.0696686
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2 5.4817200 0.3813460
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3 1.1132700 0.6817020
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S 2
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1 0.5402050 -0.2631270
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2 0.1022550 1.1433900
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P 2
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||||
1 0.5402050 0.1615460
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2 0.1022550 0.9156630
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S 1
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1 0.0285650 1.0000000
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||||
P 1
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||||
1 0.0285650 1.0000000
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||||
S 1
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1 0.0074000 1.0000000
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P 1
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1 0.0074000 1.0000000
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BERYLLIUM
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S 3
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1 71.8876000 0.0644263
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2 10.7289000 0.3660960
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3 2.2220500 0.6959340
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S 2
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1 1.2954800 -0.4210640
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2 0.2688810 1.2240700
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P 2
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1 1.2954800 0.2051320
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2 0.2688810 0.8825280
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S 1
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1 0.0773500 1.0000000
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P 1
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1 0.0773500 1.0000000
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S 1
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1 0.0207000 1.0000000
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||||
P 1
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1 0.0207000 1.0000000
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BORON
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S 3
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1 116.4340000 0.0629605
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2 17.4314000 0.3633040
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3 3.6801600 0.6972550
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S 2
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1 2.2818700 -0.3686620
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2 0.4652480 1.1994400
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||||
P 2
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1 2.2818700 0.2311520
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||||
2 0.4652480 0.8667640
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S 1
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1 0.1243280 1.0000000
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P 1
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1 0.1243280 1.0000000
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||||
S 1
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1 0.0315000 1.0000000
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P 1
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1 0.0315000 1.0000000
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CARBON
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S 3
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1 172.2560000 0.0617669
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2 25.9109000 0.3587940
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3 5.5333500 0.7007130
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S 2
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1 3.6649800 -0.3958970
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2 0.7705450 1.2158400
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P 2
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1 3.6649800 0.2364600
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2 0.7705450 0.8606190
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S 1
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1 0.1958570 1.0000000
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P 1
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1 0.1958570 1.0000000
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S 1
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1 0.0438000 1.0000000
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P 1
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1 0.0438000 1.0000000
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NITROGEN
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S 3
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1 242.7660000 0.0598657
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2 36.4851000 0.3529550
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3 7.8144900 0.7065130
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S 2
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1 5.4252200 -0.4133010
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2 1.1491500 1.2244200
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P 2
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1 5.4252200 0.2379720
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2 1.1491500 0.8589530
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S 1
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1 0.2832050 1.0000000
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P 1
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1 0.2832050 1.0000000
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S 1
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1 0.0639000 1.0000000
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P 1
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1 0.0639000 1.0000000
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OXYGEN
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S 3
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1 322.0370000 0.0592394
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2 48.4308000 0.3515000
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3 10.4206000 0.7076580
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S 2
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1 7.4029400 -0.4044530
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2 1.5762000 1.2215600
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P 2
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1 7.4029400 0.2445860
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2 1.5762000 0.8539550
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S 1
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1 0.3736840 1.0000000
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P 1
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1 0.3736840 1.0000000
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S 1
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1 0.0845000 1.0000000
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P 1
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1 0.0845000 1.0000000
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FLUORINE
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S 3
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1 413.8010000 0.0585483
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2 62.2446000 0.3493080
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3 13.4340000 0.7096320
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S 2
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1 9.7775900 -0.4073270
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2 2.0861700 1.2231400
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P 2
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1 9.7775900 0.2466800
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2 2.0861700 0.8523210
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S 1
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1 0.4823830 1.0000000
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P 1
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1 0.4823830 1.0000000
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S 1
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1 0.1076000 1.0000000
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P 1
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1 0.1076000 1.0000000
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NEON
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S 3
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1 515.7240000 0.0581430
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2 77.6538000 0.3479510
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3 16.8136000 0.7107140
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S 2
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1 12.4830000 -0.4099220
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2 2.6645100 1.2243100
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P 2
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1 12.4830000 0.2474600
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2 2.6645100 0.8517430
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S 1
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1 0.6062500 1.0000000
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P 1
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1 0.6062500 1.0000000
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S 1
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1 0.1300000 1.0000000
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P 1
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1 0.1300000 1.0000000
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SODIUM
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S 3
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1 547.6130000 0.0674911
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2 82.0678000 0.3935050
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3 17.6917000 0.6656050
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S 3
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1 17.5407000 -0.1119370
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2 3.7939800 0.2546540
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3 0.9064410 0.8444170
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P 3
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||||
1 17.5407000 0.1282330
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2 3.7939800 0.4715330
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||||
3 0.9064410 0.6042730
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||||
S 2
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||||
1 0.5018240 -0.2196600
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2 0.0609458 1.0891200
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P 2
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||||
1 0.5018240 0.0090665
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||||
2 0.0609458 0.9972020
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S 1
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1 0.0244349 1.0000000
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||||
P 1
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||||
1 0.0244349 1.0000000
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||||
S 1
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1 0.0076000 1.0000000
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P 1
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1 0.0076000 1.0000000
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MAGNESIUM
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S 3
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1 652.8410000 0.0675982
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2 98.3805000 0.3917780
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3 21.2996000 0.6666610
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||||
S 3
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||||
1 23.3727000 -0.1102460
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||||
2 5.1995300 0.1841190
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||||
3 1.3150800 0.8963990
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||||
P 3
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||||
1 23.3727000 0.1210140
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||||
2 5.1995300 0.4628100
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||||
3 1.3150800 0.6069070
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||||
S 2
|
||||
1 0.6113490 -0.3611010
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||||
2 0.1418410 1.2150500
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||||
P 2
|
||||
1 0.6113490 0.0242633
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||||
2 0.1418410 0.9866730
|
||||
S 1
|
||||
1 0.0464011 1.0000000
|
||||
P 1
|
||||
1 0.0464011 1.0000000
|
||||
S 1
|
||||
1 0.0146000 1.0000000
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||||
P 1
|
||||
1 0.0146000 1.0000000
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||||
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||||
ALUMINUM
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||||
S 3
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||||
1 775.7370000 0.0668347
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||||
2 116.9520000 0.3890610
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||||
3 25.3326000 0.6694680
|
||||
S 3
|
||||
1 29.4796000 -0.1079020
|
||||
2 6.6331400 0.1462450
|
||||
3 1.7267500 0.9237300
|
||||
P 3
|
||||
1 29.4796000 0.1175740
|
||||
2 6.6331400 0.4611740
|
||||
3 1.7267500 0.6055350
|
||||
S 2
|
||||
1 0.9461600 -0.3203270
|
||||
2 0.2025060 1.1841200
|
||||
P 2
|
||||
1 0.9461600 0.0519383
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||||
2 0.2025060 0.9726600
|
||||
S 1
|
||||
1 0.0639088 1.0000000
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||||
P 1
|
||||
1 0.0639088 1.0000000
|
||||
S 1
|
||||
1 0.0318000 1.0000000
|
||||
P 1
|
||||
1 0.0318000 1.0000000
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||||
|
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SILICON
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S 3
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||||
1 910.6550000 0.0660823
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2 137.3360000 0.3862290
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||||
3 29.7601000 0.6723800
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||||
S 3
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||||
1 36.6716000 -0.1045110
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||||
2 8.3172900 0.1074100
|
||||
3 2.2164500 0.9514460
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||||
P 3
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||||
1 36.6716000 0.1133550
|
||||
2 8.3172900 0.4575780
|
||||
3 2.2164500 0.6074270
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||||
S 2
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||||
1 1.0791300 -0.3761080
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||||
2 0.3024220 1.2516500
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||||
P 2
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||||
1 1.0791300 0.0671030
|
||||
2 0.3024220 0.9568830
|
||||
S 1
|
||||
1 0.0933392 1.0000000
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||||
P 1
|
||||
1 0.0933392 1.0000000
|
||||
S 1
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||||
1 0.0331000 1.0000000
|
||||
P 1
|
||||
1 0.0331000 1.0000000
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||||
|
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PHOSPHORUS
|
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S 3
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||||
1 1054.9000000 0.0655410
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||||
2 159.1950000 0.3840360
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||||
3 34.5304000 0.6745410
|
||||
S 3
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||||
1 44.2866000 -0.1021300
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||||
2 10.1019000 0.0815920
|
||||
3 2.7399700 0.9697880
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||||
P 3
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||||
1 44.2866000 0.1108510
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||||
2 10.1019000 0.4564950
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||||
3 2.7399700 0.6069360
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||||
S 2
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||||
1 1.2186500 -0.3714950
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||||
2 0.3955460 1.2709900
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||||
P 2
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||||
1 1.2186500 0.0915820
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||||
2 0.3955460 0.9349240
|
||||
S 1
|
||||
1 0.1228110 1.0000000
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||||
P 1
|
||||
1 0.1228110 1.0000000
|
||||
S 1
|
||||
1 0.0348000 1.0000000
|
||||
P 1
|
||||
1 0.0348000 1.0000000
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||||
|
||||
SULFUR
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S 3
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||||
1 1210.6200000 0.0650070
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||||
2 182.7470000 0.3820400
|
||||
3 39.6673000 0.6765450
|
||||
S 3
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||||
1 52.2236000 -0.1003100
|
||||
2 11.9629000 0.0650880
|
||||
3 3.2891100 0.9814550
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||||
P 3
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||||
1 52.2236000 0.1096460
|
||||
2 11.9629000 0.4576490
|
||||
3 3.2891100 0.6042610
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||||
S 2
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||||
1 1.2238400 -0.2860890
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||||
2 0.4573030 1.2280600
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||||
P 2
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||||
1 1.2238400 0.1647770
|
||||
2 0.4573030 0.8708550
|
||||
S 1
|
||||
1 0.1422690 1.0000000
|
||||
P 1
|
||||
1 0.1422690 1.0000000
|
||||
S 1
|
||||
1 0.0405000 1.0000000
|
||||
P 1
|
||||
1 0.0405000 1.0000000
|
||||
|
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CHLORINE
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S 3
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||||
1 1376.4000000 0.0645827
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||||
2 207.8570000 0.3803630
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||||
3 45.1554000 0.6781900
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||||
S 3
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||||
1 60.8014000 -0.0987639
|
||||
2 13.9765000 0.0511338
|
||||
3 3.8871000 0.9913370
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||||
P 3
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||||
1 60.8014000 0.1085980
|
||||
2 13.9765000 0.4586820
|
||||
3 3.8871000 0.6019620
|
||||
S 2
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||||
1 1.3529900 -0.2224010
|
||||
2 0.5269550 1.1825200
|
||||
P 2
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||||
1 1.3529900 0.2192160
|
||||
2 0.5269550 0.8223210
|
||||
S 1
|
||||
1 0.1667140 1.0000000
|
||||
P 1
|
||||
1 0.1667140 1.0000000
|
||||
S 1
|
||||
1 0.0483000 1.0000000
|
||||
P 1
|
||||
1 0.0483000 1.0000000
|
||||
|
||||
ARGON
|
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S 3
|
||||
1 1553.7100000 0.0641707
|
||||
2 234.6780000 0.3787970
|
||||
3 51.0121000 0.6797520
|
||||
S 3
|
||||
1 70.0453000 -0.0974661
|
||||
2 16.1473000 0.0390569
|
||||
3 4.5349200 0.9999160
|
||||
P 3
|
||||
1 70.0453000 0.1076190
|
||||
2 16.1473000 0.4595760
|
||||
3 4.5349200 0.6000410
|
||||
S 2
|
||||
1 1.5420900 -0.1768660
|
||||
2 0.6072670 1.1469000
|
||||
P 2
|
||||
1 1.5420900 0.2556870
|
||||
2 0.6072670 0.7898420
|
||||
S 1
|
||||
1 0.1953730 1.0000000
|
||||
P 1
|
||||
1 0.1953730 1.0000000
|
||||
S 1
|
||||
1 0.0600000 1.0000000
|
||||
P 1
|
||||
1 0.0600000 1.0000000
|
||||
|
||||
POTASSIUM
|
||||
S 3
|
||||
1 1721.1755000 0.0648747
|
||||
2 260.0163300 0.3808593
|
||||
3 56.6245540 0.6773681
|
||||
S 3
|
||||
1 71.5572000 -0.1093429
|
||||
2 15.4389400 0.1130640
|
||||
3 4.4745510 0.9462575
|
||||
P 3
|
||||
1 71.5572000 0.1339654
|
||||
2 15.4389400 0.5302673
|
||||
3 4.4745510 0.5117992
|
||||
S 3
|
||||
1 4.1212750 -0.2699730
|
||||
2 1.1886210 0.3646323
|
||||
3 0.3756740 0.8107533
|
||||
P 3
|
||||
1 4.1212750 0.01994922
|
||||
2 1.1886210 0.43402130
|
||||
3 0.3756740 0.64532260
|
||||
S 2
|
||||
1 0.2445770 -0.2688250
|
||||
2 0.0389720 1.1289830
|
||||
P 2
|
||||
1 0.2445770 0.0003081035
|
||||
2 0.0389720 0.9998787
|
||||
S 1
|
||||
1 0.0160630 1.0000000
|
||||
P 1
|
||||
1 0.0160630 1.0000000
|
||||
S 1
|
||||
1 0.0047000 1.0000000
|
||||
P 1
|
||||
1 0.0047000 1.0000000
|
||||
|
||||
CALCIUM
|
||||
S 3
|
||||
1 1915.4348000 0.0646240
|
||||
2 289.5332400 0.3798380
|
||||
3 63.1063520 0.6783290
|
||||
S 3
|
||||
1 80.3974400 -0.1093030
|
||||
2 17.3307500 0.1089000
|
||||
3 5.0836240 0.9492770
|
||||
P 3
|
||||
1 80.3974400 0.1354330
|
||||
2 17.3307500 0.5372220
|
||||
3 5.0836240 0.5018040
|
||||
S 3
|
||||
1 4.7822290 -0.2816070
|
||||
2 1.4625580 0.3410510
|
||||
3 0.4792230 0.8381040
|
||||
P 3
|
||||
1 4.7822290 0.0190090
|
||||
2 1.4625580 0.4360380
|
||||
3 0.4792230 0.6386710
|
||||
S 2
|
||||
1 0.4396820 -0.2697050
|
||||
2 0.0591300 1.1132930
|
||||
P 2
|
||||
1 0.4396820 0.0003080
|
||||
2 0.0591300 0.9998960
|
||||
S 1
|
||||
1 0.0238970 1.0000000
|
||||
P 1
|
||||
1 0.0238970 1.0000000
|
||||
S 1
|
||||
1 0.0071000 1.0000000
|
||||
P 1
|
||||
1 0.0071000 1.0000000
|
||||
|
||||
|
||||
1105
data/basis/6-31g
1105
data/basis/6-31g
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
23552
data/basis/ano-rcc
23552
data/basis/ano-rcc
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,909 +0,0 @@
|
||||
LITHIUM
|
||||
S 8
|
||||
1 1469.0000000 0.0007660
|
||||
2 220.5000000 0.0058920
|
||||
3 50.2600000 0.0296710
|
||||
4 14.2400000 0.1091800
|
||||
5 4.5810000 0.2827890
|
||||
6 1.5800000 0.4531230
|
||||
7 0.5640000 0.2747740
|
||||
8 0.0734500 0.0097510
|
||||
S 8
|
||||
1 1469.0000000 -0.0001200
|
||||
2 220.5000000 -0.0009230
|
||||
3 50.2600000 -0.0046890
|
||||
4 14.2400000 -0.0176820
|
||||
5 4.5810000 -0.0489020
|
||||
6 1.5800000 -0.0960090
|
||||
7 0.5640000 -0.1363800
|
||||
8 0.0734500 0.5751020
|
||||
S 1
|
||||
1 0.0280500 1.0000000
|
||||
S 1
|
||||
1 0.9060000 1.0000000
|
||||
P 3
|
||||
1 1.5340000 0.0227840
|
||||
2 0.2749000 0.1391070
|
||||
3 0.0736200 0.5003750
|
||||
P 1
|
||||
1 0.0240300 1.0000000
|
||||
P 1
|
||||
1 3.2420000 1.0000000
|
||||
D 1
|
||||
1 0.1239000 1.0000000
|
||||
|
||||
BERYLLIUM
|
||||
S 8
|
||||
1 2940.0000000 0.0006800
|
||||
2 441.2000000 0.0052360
|
||||
3 100.5000000 0.0266060
|
||||
4 28.4300000 0.0999930
|
||||
5 9.1690000 0.2697020
|
||||
6 3.1960000 0.4514690
|
||||
7 1.1590000 0.2950740
|
||||
8 0.1811000 0.0125870
|
||||
S 8
|
||||
1 2940.0000000 -0.0001230
|
||||
2 441.2000000 -0.0009660
|
||||
3 100.5000000 -0.0048310
|
||||
4 28.4300000 -0.0193140
|
||||
5 9.1690000 -0.0532800
|
||||
6 3.1960000 -0.1207230
|
||||
7 1.1590000 -0.1334350
|
||||
8 0.1811000 0.5307670
|
||||
S 1
|
||||
1 0.0589000 1.0000000
|
||||
S 1
|
||||
1 1.8600000 1.0000000
|
||||
P 3
|
||||
1 3.6190000 0.0291110
|
||||
2 0.7110000 0.1693650
|
||||
3 0.1951000 0.5134580
|
||||
P 1
|
||||
1 0.0601800 1.0000000
|
||||
P 1
|
||||
1 6.1630000 1.0000000
|
||||
D 1
|
||||
1 0.2380000 1.0000000
|
||||
|
||||
BORON
|
||||
S 8
|
||||
1 4570.0000000 0.0006960
|
||||
2 685.9000000 0.0053530
|
||||
3 156.5000000 0.0271340
|
||||
4 44.4700000 0.1013800
|
||||
5 14.4800000 0.2720550
|
||||
6 5.1310000 0.4484030
|
||||
7 1.8980000 0.2901230
|
||||
8 0.3329000 0.0143220
|
||||
S 8
|
||||
1 4570.0000000 -0.0001390
|
||||
2 685.9000000 -0.0010970
|
||||
3 156.5000000 -0.0054440
|
||||
4 44.4700000 -0.0219160
|
||||
5 14.4800000 -0.0597510
|
||||
6 5.1310000 -0.1387320
|
||||
7 1.8980000 -0.1314820
|
||||
8 0.3329000 0.5395260
|
||||
S 1
|
||||
1 0.1043000 1.0000000
|
||||
S 1
|
||||
1 3.0660000 1.0000000
|
||||
P 3
|
||||
1 6.0010000 0.0354810
|
||||
2 1.2410000 0.1980720
|
||||
3 0.3364000 0.5052300
|
||||
P 1
|
||||
1 0.0953800 1.0000000
|
||||
P 1
|
||||
1 9.9400000 1.0000000
|
||||
D 1
|
||||
1 0.3430000 1.0000000
|
||||
|
||||
CARBON
|
||||
S 8
|
||||
1 6665.0000000 0.0006920
|
||||
2 1000.0000000 0.0053290
|
||||
3 228.0000000 0.0270770
|
||||
4 64.7100000 0.1017180
|
||||
5 21.0600000 0.2747400
|
||||
6 7.4950000 0.4485640
|
||||
7 2.7970000 0.2850740
|
||||
8 0.5215000 0.0152040
|
||||
S 8
|
||||
1 6665.0000000 -0.0001460
|
||||
2 1000.0000000 -0.0011540
|
||||
3 228.0000000 -0.0057250
|
||||
4 64.7100000 -0.0233120
|
||||
5 21.0600000 -0.0639550
|
||||
6 7.4950000 -0.1499810
|
||||
7 2.7970000 -0.1272620
|
||||
8 0.5215000 0.5445290
|
||||
S 1
|
||||
1 0.1596000 1.0000000
|
||||
S 1
|
||||
1 4.5300000 1.0000000
|
||||
P 3
|
||||
1 9.4390000 0.0381090
|
||||
2 2.0020000 0.2094800
|
||||
3 0.5456000 0.5085570
|
||||
P 1
|
||||
1 0.1517000 1.0000000
|
||||
P 1
|
||||
1 14.5570000 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
|
||||
NITROGEN
|
||||
S 8
|
||||
1 9046.0000000 0.0007000
|
||||
2 1357.0000000 0.0053890
|
||||
3 309.3000000 0.0274060
|
||||
4 87.7300000 0.1032070
|
||||
5 28.5600000 0.2787230
|
||||
6 10.2100000 0.4485400
|
||||
7 3.8380000 0.2782380
|
||||
8 0.7466000 0.0154400
|
||||
S 8
|
||||
1 9046.0000000 -0.0001530
|
||||
2 1357.0000000 -0.0012080
|
||||
3 309.3000000 -0.0059920
|
||||
4 87.7300000 -0.0245440
|
||||
5 28.5600000 -0.0674590
|
||||
6 10.2100000 -0.1580780
|
||||
7 3.8380000 -0.1218310
|
||||
8 0.7466000 0.5490030
|
||||
S 1
|
||||
1 0.2248000 1.0000000
|
||||
S 1
|
||||
1 6.2330000 1.0000000
|
||||
P 3
|
||||
1 13.5500000 0.0399190
|
||||
2 2.9170000 0.2171690
|
||||
3 0.7973000 0.5103190
|
||||
P 1
|
||||
1 0.2185000 1.0000000
|
||||
P 1
|
||||
1 19.9770000 1.0000000
|
||||
D 1
|
||||
1 0.8170000 1.0000000
|
||||
|
||||
OXYGEN
|
||||
S 8
|
||||
1 11720.0000000 0.0007100
|
||||
2 1759.0000000 0.0054700
|
||||
3 400.8000000 0.0278370
|
||||
4 113.7000000 0.1048000
|
||||
5 37.0300000 0.2830620
|
||||
6 13.2700000 0.4487190
|
||||
7 5.0250000 0.2709520
|
||||
8 1.0130000 0.0154580
|
||||
S 8
|
||||
1 11720.0000000 -0.0001600
|
||||
2 1759.0000000 -0.0012630
|
||||
3 400.8000000 -0.0062670
|
||||
4 113.7000000 -0.0257160
|
||||
5 37.0300000 -0.0709240
|
||||
6 13.2700000 -0.1654110
|
||||
7 5.0250000 -0.1169550
|
||||
8 1.0130000 0.5573680
|
||||
S 1
|
||||
1 0.3023000 1.0000000
|
||||
S 1
|
||||
1 8.2150000 1.0000000
|
||||
P 3
|
||||
1 17.7000000 0.0430180
|
||||
2 3.8540000 0.2289130
|
||||
3 1.0460000 0.5087280
|
||||
P 1
|
||||
1 0.2753000 1.0000000
|
||||
P 1
|
||||
1 26.0560000 1.0000000
|
||||
D 1
|
||||
1 1.1850000 1.0000000
|
||||
|
||||
FLUORINE
|
||||
S 8
|
||||
1 14710.0000000 0.0007210
|
||||
2 2207.0000000 0.0055530
|
||||
3 502.8000000 0.0282670
|
||||
4 142.6000000 0.1064440
|
||||
5 46.4700000 0.2868140
|
||||
6 16.7000000 0.4486410
|
||||
7 6.3560000 0.2647610
|
||||
8 1.3160000 0.0153330
|
||||
S 8
|
||||
1 14710.0000000 -0.0001650
|
||||
2 2207.0000000 -0.0013080
|
||||
3 502.8000000 -0.0064950
|
||||
4 142.6000000 -0.0266910
|
||||
5 46.4700000 -0.0736900
|
||||
6 16.7000000 -0.1707760
|
||||
7 6.3560000 -0.1123270
|
||||
8 1.3160000 0.5628140
|
||||
S 1
|
||||
1 0.3897000 1.0000000
|
||||
S 1
|
||||
1 10.4260000 1.0000000
|
||||
P 3
|
||||
1 22.6700000 0.0448780
|
||||
2 4.9770000 0.2357180
|
||||
3 1.3470000 0.5085210
|
||||
P 1
|
||||
1 0.3471000 1.0000000
|
||||
P 1
|
||||
1 32.8300000 1.0000000
|
||||
D 1
|
||||
1 1.6400000 1.0000000
|
||||
|
||||
NEON
|
||||
S 8
|
||||
1 17880.0000000 0.0007380
|
||||
2 2683.0000000 0.0056770
|
||||
3 611.5000000 0.0288830
|
||||
4 173.5000000 0.1085400
|
||||
5 56.6400000 0.2909070
|
||||
6 20.4200000 0.4483240
|
||||
7 7.8100000 0.2580260
|
||||
8 1.6530000 0.0150630
|
||||
S 8
|
||||
1 17880.0000000 -0.0001720
|
||||
2 2683.0000000 -0.0013570
|
||||
3 611.5000000 -0.0067370
|
||||
4 173.5000000 -0.0276630
|
||||
5 56.6400000 -0.0762080
|
||||
6 20.4200000 -0.1752270
|
||||
7 7.8100000 -0.1070380
|
||||
8 1.6530000 0.5670500
|
||||
S 1
|
||||
1 0.4869000 1.0000000
|
||||
S 1
|
||||
1 12.8540000 1.0000000
|
||||
P 3
|
||||
1 28.3900000 0.0460870
|
||||
2 6.2700000 0.2401810
|
||||
3 1.6950000 0.5087440
|
||||
P 1
|
||||
1 0.4317000 1.0000000
|
||||
P 1
|
||||
1 40.1840000 1.0000000
|
||||
D 1
|
||||
1 2.2020000 1.0000000
|
||||
|
||||
SODIUM
|
||||
S 11
|
||||
1 31700.0000000 0.458878D-03
|
||||
2 4755.0000000 0.355070D-02
|
||||
3 1082.0000000 0.182618D-01
|
||||
4 306.4000000 0.716650D-01
|
||||
5 99.5300000 0.212346D+00
|
||||
6 35.4200000 0.416203D+00
|
||||
7 13.3000000 0.373020D+00
|
||||
8 4.3920000 0.625054D-01
|
||||
9 1.6760000 -0.624532D-02
|
||||
10 0.5889000 0.243374D-02
|
||||
11 0.0564000 -0.442381D-03
|
||||
S 11
|
||||
1 31700.0000000 -0.112162D-03
|
||||
2 4755.0000000 -0.868512D-03
|
||||
3 1082.0000000 -0.451330D-02
|
||||
4 306.4000000 -0.181436D-01
|
||||
5 99.5300000 -0.580799D-01
|
||||
6 35.4200000 -0.137653D+00
|
||||
7 13.3000000 -0.193908D+00
|
||||
8 4.3920000 0.858009D-01
|
||||
9 1.6760000 0.604419D+00
|
||||
10 0.5889000 0.441719D+00
|
||||
11 0.0564000 0.130547D-01
|
||||
S 11
|
||||
1 31700.0000000 0.170160D-04
|
||||
2 4755.0000000 0.130693D-03
|
||||
3 1082.0000000 0.687784D-03
|
||||
4 306.4000000 0.272359D-02
|
||||
5 99.5300000 0.895529D-02
|
||||
6 35.4200000 0.207832D-01
|
||||
7 13.3000000 0.319380D-01
|
||||
8 4.3920000 -0.191368D-01
|
||||
9 1.6760000 -0.102595D+00
|
||||
10 0.5889000 -0.198945D+00
|
||||
11 0.0564000 0.655952D+00
|
||||
S 1
|
||||
1 0.0230700 1.0000000
|
||||
S 1
|
||||
1 0.7040000 1.0000000
|
||||
P 7
|
||||
1 138.1000000 0.579641D-02
|
||||
2 32.2400000 0.415756D-01
|
||||
3 9.9850000 0.162873D+00
|
||||
4 3.4840000 0.359401D+00
|
||||
5 1.2310000 0.449988D+00
|
||||
6 0.4177000 0.227507D+00
|
||||
7 0.0651300 0.808247D-02
|
||||
P 7
|
||||
1 138.1000000 -0.581531D-03
|
||||
2 32.2400000 -0.407306D-02
|
||||
3 9.9850000 -0.167937D-01
|
||||
4 3.4840000 -0.353268D-01
|
||||
5 1.2310000 -0.521971D-01
|
||||
6 0.4177000 -0.168359D-01
|
||||
7 0.0651300 0.434613D+00
|
||||
P 1
|
||||
1 0.0205300 1.0000000
|
||||
P 1
|
||||
1 0.7610000 1.0000000
|
||||
D 1
|
||||
1 0.0973000 1.0000000
|
||||
D 1
|
||||
1 2.9490000 1.0000000
|
||||
|
||||
MAGNESIUM
|
||||
S 11
|
||||
1 47390.0000000 0.346023D-03
|
||||
2 7108.0000000 0.268077D-02
|
||||
3 1618.0000000 0.138367D-01
|
||||
4 458.4000000 0.551767D-01
|
||||
5 149.3000000 0.169660D+00
|
||||
6 53.5900000 0.364703D+00
|
||||
7 20.7000000 0.406856D+00
|
||||
8 8.3840000 0.135089D+00
|
||||
9 2.5420000 0.490884D-02
|
||||
10 0.8787000 0.286460D-03
|
||||
11 0.1077000 0.264590D-04
|
||||
S 11
|
||||
1 47390.0000000 -0.877839D-04
|
||||
2 7108.0000000 -0.674725D-03
|
||||
3 1618.0000000 -0.355603D-02
|
||||
4 458.4000000 -0.142154D-01
|
||||
5 149.3000000 -0.476748D-01
|
||||
6 53.5900000 -0.114892D+00
|
||||
7 20.7000000 -0.200676D+00
|
||||
8 8.3840000 -0.341224D-01
|
||||
9 2.5420000 0.570454D+00
|
||||
10 0.8787000 0.542309D+00
|
||||
11 0.1077000 0.218128D-01
|
||||
S 11
|
||||
1 47390.0000000 0.169628D-04
|
||||
2 7108.0000000 0.129865D-03
|
||||
3 1618.0000000 0.688831D-03
|
||||
4 458.4000000 0.273533D-02
|
||||
5 149.3000000 0.931224D-02
|
||||
6 53.5900000 0.223265D-01
|
||||
7 20.7000000 0.411195D-01
|
||||
8 8.3840000 0.545642D-02
|
||||
9 2.5420000 -0.134012D+00
|
||||
10 0.8787000 -0.256176D+00
|
||||
11 0.1077000 0.605856D+00
|
||||
S 1
|
||||
1 0.0399900 1.0000000
|
||||
S 1
|
||||
1 3.4220000 1.0000000
|
||||
P 7
|
||||
1 179.9000000 0.538161D-02
|
||||
2 42.1400000 0.392418D-01
|
||||
3 13.1300000 0.157445D+00
|
||||
4 4.6280000 0.358535D+00
|
||||
5 1.6700000 0.457226D+00
|
||||
6 0.5857000 0.215918D+00
|
||||
7 0.1311000 0.664948D-02
|
||||
P 7
|
||||
1 179.9000000 -0.865948D-03
|
||||
2 42.1400000 -0.615978D-02
|
||||
3 13.1300000 -0.261519D-01
|
||||
4 4.6280000 -0.570647D-01
|
||||
5 1.6700000 -0.873906D-01
|
||||
6 0.5857000 -0.122990D-01
|
||||
7 0.1311000 0.502085D+00
|
||||
P 1
|
||||
1 0.0411200 1.0000000
|
||||
P 1
|
||||
1 8.2790000 1.0000000
|
||||
D 1
|
||||
1 0.1870000 1.0000000
|
||||
D 1
|
||||
1 3.7040000 1.0000000
|
||||
|
||||
ALUMINUM
|
||||
S 11
|
||||
1 64150.0000000 0.290250D-03
|
||||
2 9617.0000000 0.225064D-02
|
||||
3 2189.0000000 0.116459D-01
|
||||
4 620.5000000 0.467377D-01
|
||||
5 202.7000000 0.146299D+00
|
||||
6 73.1500000 0.330283D+00
|
||||
7 28.5500000 0.415861D+00
|
||||
8 11.7700000 0.189253D+00
|
||||
9 3.3000000 0.115889D-01
|
||||
10 1.1730000 -0.128385D-02
|
||||
11 0.1752000 0.425883D-03
|
||||
S 11
|
||||
1 64150.0000000 -0.758048D-04
|
||||
2 9617.0000000 -0.581791D-03
|
||||
3 2189.0000000 -0.308113D-02
|
||||
4 620.5000000 -0.123112D-01
|
||||
5 202.7000000 -0.419781D-01
|
||||
6 73.1500000 -0.103371D+00
|
||||
7 28.5500000 -0.196308D+00
|
||||
8 11.7700000 -0.830002D-01
|
||||
9 3.3000000 0.541040D+00
|
||||
10 1.1730000 0.578796D+00
|
||||
11 0.1752000 0.288147D-01
|
||||
S 11
|
||||
1 64150.0000000 0.175078D-04
|
||||
2 9617.0000000 0.134208D-03
|
||||
3 2189.0000000 0.712442D-03
|
||||
4 620.5000000 0.284330D-02
|
||||
5 202.7000000 0.976842D-02
|
||||
6 73.1500000 0.241850D-01
|
||||
7 28.5500000 0.474993D-01
|
||||
8 11.7700000 0.203621D-01
|
||||
9 3.3000000 -0.158788D+00
|
||||
10 1.1730000 -0.311694D+00
|
||||
11 0.1752000 0.620147D+00
|
||||
S 1
|
||||
1 0.0647300 1.0000000
|
||||
S 1
|
||||
1 4.0300000 1.0000000
|
||||
P 7
|
||||
1 258.8000000 0.406847D-02
|
||||
2 60.8900000 0.306815D-01
|
||||
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|
||||
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|
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|
||||
P 7
|
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|
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2 60.8900000 -0.545796D-02
|
||||
3 19.1400000 -0.245371D-01
|
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4 6.8810000 -0.582138D-01
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5 2.5740000 -0.983756D-01
|
||||
6 0.9572000 -0.260064D-01
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7 0.2099000 0.464020D+00
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P 1
|
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1 0.0598600 1.0000000
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P 1
|
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1 1.5290000 1.0000000
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D 1
|
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1 0.1890000 1.0000000
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||||
D 1
|
||||
1 4.7250000 1.0000000
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|
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SILICON
|
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S 11
|
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1 78860.0000000 0.270443D-03
|
||||
2 11820.0000000 0.209717D-02
|
||||
3 2692.0000000 0.108506D-01
|
||||
4 763.4000000 0.436754D-01
|
||||
5 249.6000000 0.137653D+00
|
||||
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|
||||
7 35.2900000 0.418581D+00
|
||||
8 14.5100000 0.210212D+00
|
||||
9 4.0530000 0.144952D-01
|
||||
10 1.4820000 -0.203590D-02
|
||||
11 0.2517000 0.624186D-03
|
||||
S 11
|
||||
1 78860.0000000 -0.723177D-04
|
||||
2 11820.0000000 -0.555116D-03
|
||||
3 2692.0000000 -0.293805D-02
|
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4 763.4000000 -0.117687D-01
|
||||
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|
||||
6 90.2800000 -0.100609D+00
|
||||
7 35.2900000 -0.196528D+00
|
||||
8 14.5100000 -0.102382D+00
|
||||
9 4.0530000 0.527190D+00
|
||||
10 1.4820000 0.593251D+00
|
||||
11 0.2517000 0.332652D-01
|
||||
S 11
|
||||
1 78860.0000000 0.185113D-04
|
||||
2 11820.0000000 0.142236D-03
|
||||
3 2692.0000000 0.752185D-03
|
||||
4 763.4000000 0.302279D-02
|
||||
5 249.6000000 0.103677D-01
|
||||
6 90.2800000 0.262563D-01
|
||||
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|
||||
8 14.5100000 0.290959D-01
|
||||
9 4.0530000 -0.178003D+00
|
||||
10 1.4820000 -0.346874D+00
|
||||
11 0.2517000 0.623020D+00
|
||||
S 1
|
||||
1 0.0924300 1.0000000
|
||||
S 1
|
||||
1 4.9590000 1.0000000
|
||||
P 7
|
||||
1 315.9000000 0.392656D-02
|
||||
2 74.4200000 0.298811D-01
|
||||
3 23.4800000 0.127212D+00
|
||||
4 8.4880000 0.320943D+00
|
||||
5 3.2170000 0.455429D+00
|
||||
6 1.2290000 0.268563D+00
|
||||
7 0.2964000 0.188336D-01
|
||||
P 7
|
||||
1 315.9000000 -0.858302D-03
|
||||
2 74.4200000 -0.630328D-02
|
||||
3 23.4800000 -0.288255D-01
|
||||
4 8.4880000 -0.694560D-01
|
||||
5 3.2170000 -0.119493D+00
|
||||
6 1.2290000 -0.199581D-01
|
||||
7 0.2964000 0.510268D+00
|
||||
P 1
|
||||
1 0.0876800 1.0000000
|
||||
P 1
|
||||
1 1.9980000 1.0000000
|
||||
D 1
|
||||
1 0.2750000 1.0000000
|
||||
D 1
|
||||
1 5.8060000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 11
|
||||
1 94840.0000000 0.255509D-03
|
||||
2 14220.0000000 0.198193D-02
|
||||
3 3236.0000000 0.102760D-01
|
||||
4 917.1000000 0.414823D-01
|
||||
5 299.5000000 0.131984D+00
|
||||
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||||
7 42.1800000 0.420647D+00
|
||||
8 17.2800000 0.222878D+00
|
||||
9 4.8580000 0.164035D-01
|
||||
10 1.8180000 -0.254255D-02
|
||||
11 0.3372000 0.748050D-03
|
||||
S 11
|
||||
1 94840.0000000 -0.696939D-04
|
||||
2 14220.0000000 -0.535266D-03
|
||||
3 3236.0000000 -0.283709D-02
|
||||
4 917.1000000 -0.113983D-01
|
||||
5 299.5000000 -0.392929D-01
|
||||
6 108.1000000 -0.996364D-01
|
||||
7 42.1800000 -0.197983D+00
|
||||
8 17.2800000 -0.114860D+00
|
||||
9 4.8580000 0.518595D+00
|
||||
10 1.8180000 0.601847D+00
|
||||
11 0.3372000 0.368612D-01
|
||||
S 11
|
||||
1 94840.0000000 0.191199D-04
|
||||
2 14220.0000000 0.147223D-03
|
||||
3 3236.0000000 0.777912D-03
|
||||
4 917.1000000 0.314546D-02
|
||||
5 299.5000000 0.108200D-01
|
||||
6 108.1000000 0.279957D-01
|
||||
7 42.1800000 0.563978D-01
|
||||
8 17.2800000 0.358190D-01
|
||||
9 4.8580000 -0.193387D+00
|
||||
10 1.8180000 -0.372097D+00
|
||||
11 0.3372000 0.624246D+00
|
||||
S 1
|
||||
1 0.1232000 1.0000000
|
||||
S 1
|
||||
1 5.9770000 1.0000000
|
||||
P 7
|
||||
1 370.5000000 0.395005D-02
|
||||
2 87.3300000 0.302492D-01
|
||||
3 27.5900000 0.129554D+00
|
||||
4 10.0000000 0.327594D+00
|
||||
5 3.8250000 0.456992D+00
|
||||
6 1.4940000 0.253086D+00
|
||||
7 0.3921000 0.168798D-01
|
||||
P 7
|
||||
1 370.5000000 -0.959832D-03
|
||||
2 87.3300000 -0.711177D-02
|
||||
3 27.5900000 -0.327122D-01
|
||||
4 10.0000000 -0.795784D-01
|
||||
5 3.8250000 -0.135016D+00
|
||||
6 1.4940000 -0.910585D-02
|
||||
7 0.3921000 0.537802D+00
|
||||
P 1
|
||||
1 0.1186000 1.0000000
|
||||
P 1
|
||||
1 2.5240000 1.0000000
|
||||
D 1
|
||||
1 0.3730000 1.0000000
|
||||
D 1
|
||||
1 7.0200000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 11
|
||||
1 110800.0000000 0.247635D-03
|
||||
2 16610.0000000 0.192026D-02
|
||||
3 3781.0000000 0.996192D-02
|
||||
4 1071.0000000 0.402975D-01
|
||||
5 349.8000000 0.128604D+00
|
||||
6 126.3000000 0.303480D+00
|
||||
7 49.2600000 0.421432D+00
|
||||
8 20.1600000 0.230781D+00
|
||||
9 5.7200000 0.178971D-01
|
||||
10 2.1820000 -0.297516D-02
|
||||
11 0.4327000 0.849522D-03
|
||||
S 11
|
||||
1 110800.0000000 -0.687039D-04
|
||||
2 16610.0000000 -0.527681D-03
|
||||
3 3781.0000000 -0.279671D-02
|
||||
4 1071.0000000 -0.112651D-01
|
||||
5 349.8000000 -0.388834D-01
|
||||
6 126.3000000 -0.995025D-01
|
||||
7 49.2600000 -0.199740D+00
|
||||
8 20.1600000 -0.123360D+00
|
||||
9 5.7200000 0.513194D+00
|
||||
10 2.1820000 0.607120D+00
|
||||
11 0.4327000 0.396753D-01
|
||||
S 11
|
||||
1 110800.0000000 0.199077D-04
|
||||
2 16610.0000000 0.153483D-03
|
||||
3 3781.0000000 0.809503D-03
|
||||
4 1071.0000000 0.328974D-02
|
||||
5 349.8000000 0.112967D-01
|
||||
6 126.3000000 0.296385D-01
|
||||
7 49.2600000 0.599851D-01
|
||||
8 20.1600000 0.413248D-01
|
||||
9 5.7200000 -0.207474D+00
|
||||
10 2.1820000 -0.392889D+00
|
||||
11 0.4327000 0.632840D+00
|
||||
S 1
|
||||
1 0.1570000 1.0000000
|
||||
S 1
|
||||
1 7.0830000 1.0000000
|
||||
P 7
|
||||
1 399.7000000 0.447541D-02
|
||||
2 94.1900000 0.341708D-01
|
||||
3 29.7500000 0.144250D+00
|
||||
4 10.7700000 0.353928D+00
|
||||
5 4.1190000 0.459085D+00
|
||||
6 1.6250000 0.206383D+00
|
||||
7 0.4726000 0.102141D-01
|
||||
P 7
|
||||
1 399.7000000 -0.116251D-02
|
||||
2 94.1900000 -0.865664D-02
|
||||
3 29.7500000 -0.390886D-01
|
||||
4 10.7700000 -0.934625D-01
|
||||
5 4.1190000 -0.147994D+00
|
||||
6 1.6250000 0.301904D-01
|
||||
7 0.4726000 0.561573D+00
|
||||
P 1
|
||||
1 0.1407000 1.0000000
|
||||
P 1
|
||||
1 3.0890000 1.0000000
|
||||
D 1
|
||||
1 0.4790000 1.0000000
|
||||
D 1
|
||||
1 8.3630000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 11
|
||||
1 127900.0000000 0.241153D-03
|
||||
2 19170.0000000 0.187095D-02
|
||||
3 4363.0000000 0.970827D-02
|
||||
4 1236.0000000 0.393153D-01
|
||||
5 403.6000000 0.125932D+00
|
||||
6 145.7000000 0.299341D+00
|
||||
7 56.8100000 0.421886D+00
|
||||
8 23.2300000 0.237201D+00
|
||||
9 6.6440000 0.191531D-01
|
||||
10 2.5750000 -0.334792D-02
|
||||
11 0.5371000 0.929883D-03
|
||||
S 11
|
||||
1 127900.0000000 -0.678922D-04
|
||||
2 19170.0000000 -0.521836D-03
|
||||
3 4363.0000000 -0.276513D-02
|
||||
4 1236.0000000 -0.111537D-01
|
||||
5 403.6000000 -0.385919D-01
|
||||
6 145.7000000 -0.994848D-01
|
||||
7 56.8100000 -0.201392D+00
|
||||
8 23.2300000 -0.130313D+00
|
||||
9 6.6440000 0.509443D+00
|
||||
10 2.5750000 0.610725D+00
|
||||
11 0.5371000 0.421549D-01
|
||||
S 11
|
||||
1 127900.0000000 0.204986D-04
|
||||
2 19170.0000000 0.158298D-03
|
||||
3 4363.0000000 0.833639D-03
|
||||
4 1236.0000000 0.339880D-02
|
||||
5 403.6000000 0.116738D-01
|
||||
6 145.7000000 0.309622D-01
|
||||
7 56.8100000 0.629533D-01
|
||||
8 23.2300000 0.460257D-01
|
||||
9 6.6440000 -0.219312D+00
|
||||
10 2.5750000 -0.408773D+00
|
||||
11 0.5371000 0.638465D+00
|
||||
S 1
|
||||
1 0.1938000 1.0000000
|
||||
S 1
|
||||
1 8.2730000 1.0000000
|
||||
P 7
|
||||
1 417.6000000 0.525982D-02
|
||||
2 98.3300000 0.398332D-01
|
||||
3 31.0400000 0.164655D+00
|
||||
4 11.1900000 0.387322D+00
|
||||
5 4.2490000 0.457072D+00
|
||||
6 1.6240000 0.151636D+00
|
||||
7 0.5322000 0.181615D-02
|
||||
P 7
|
||||
1 417.6000000 -0.143570D-02
|
||||
2 98.3300000 -0.107796D-01
|
||||
3 31.0400000 -0.470075D-01
|
||||
4 11.1900000 -0.111030D+00
|
||||
5 4.2490000 -0.153275D+00
|
||||
6 1.6240000 0.894609D-01
|
||||
7 0.5322000 0.579444D+00
|
||||
P 1
|
||||
1 0.1620000 1.0000000
|
||||
P 1
|
||||
1 3.6970000 1.0000000
|
||||
D 1
|
||||
1 0.6000000 1.0000000
|
||||
D 1
|
||||
1 9.8440000 1.0000000
|
||||
|
||||
ARGON
|
||||
S 11
|
||||
1 145700.0000000 0.236700D-03
|
||||
2 21840.0000000 0.183523D-02
|
||||
3 4972.0000000 0.952860D-02
|
||||
4 1408.0000000 0.386283D-01
|
||||
5 459.7000000 0.124081D+00
|
||||
6 165.9000000 0.296471D+00
|
||||
7 64.6900000 0.422068D+00
|
||||
8 26.4400000 0.241711D+00
|
||||
9 7.6280000 0.200509D-01
|
||||
10 2.9960000 -0.361000D-02
|
||||
11 0.6504000 0.975607D-03
|
||||
S 11
|
||||
1 145700.0000000 -0.674910D-04
|
||||
2 21840.0000000 -0.518522D-03
|
||||
3 4972.0000000 -0.274825D-02
|
||||
4 1408.0000000 -0.111007D-01
|
||||
5 459.7000000 -0.384820D-01
|
||||
6 165.9000000 -0.997599D-01
|
||||
7 64.6900000 -0.203088D+00
|
||||
8 26.4400000 -0.135608D+00
|
||||
9 7.6280000 0.507195D+00
|
||||
10 2.9960000 0.612898D+00
|
||||
11 0.6504000 0.442968D-01
|
||||
S 11
|
||||
1 145700.0000000 0.210457D-04
|
||||
2 21840.0000000 0.162565D-03
|
||||
3 4972.0000000 0.855463D-03
|
||||
4 1408.0000000 0.349745D-02
|
||||
5 459.7000000 0.120156D-01
|
||||
6 165.9000000 0.321368D-01
|
||||
7 64.6900000 0.655279D-01
|
||||
8 26.4400000 0.499370D-01
|
||||
9 7.6280000 -0.229769D+00
|
||||
10 2.9960000 -0.421006D+00
|
||||
11 0.6504000 0.642331D+00
|
||||
S 1
|
||||
1 0.2337000 1.0000000
|
||||
S 1
|
||||
1 9.5480000 1.0000000
|
||||
P 7
|
||||
1 453.7000000 0.570555D-02
|
||||
2 106.8000000 0.430460D-01
|
||||
3 33.7300000 0.176591D+00
|
||||
4 12.1300000 0.406863D+00
|
||||
5 4.5940000 0.452549D+00
|
||||
6 1.6780000 0.122801D+00
|
||||
7 0.5909000 -0.445996D-02
|
||||
P 7
|
||||
1 453.7000000 -0.160655D-02
|
||||
2 106.8000000 -0.121714D-01
|
||||
3 33.7300000 -0.520789D-01
|
||||
4 12.1300000 -0.123737D+00
|
||||
5 4.5940000 -0.151619D+00
|
||||
6 1.6780000 0.142425D+00
|
||||
7 0.5909000 0.584501D+00
|
||||
P 1
|
||||
1 0.1852000 1.0000000
|
||||
P 1
|
||||
1 4.3610000 1.0000000
|
||||
D 1
|
||||
1 0.7380000 1.0000000
|
||||
D 1
|
||||
1 11.4590000 1.0000000
|
||||
|
||||
CALCIUM
|
||||
S 13
|
||||
1 190000.7000000 0.00022145
|
||||
2 28481.4600000 0.00171830
|
||||
3 6482.7010000 0.00892348
|
||||
4 1835.8910000 0.03630183
|
||||
5 598.7243000 0.11762223
|
||||
6 215.8841000 0.28604352
|
||||
7 84.0124200 0.42260708
|
||||
8 34.2248800 0.25774366
|
||||
9 10.0249700 0.02391893
|
||||
10 4.0559200 -0.00495218
|
||||
11 1.0202610 0.00171779
|
||||
12 0.4268650 -0.00089209
|
||||
13 0.0633470 0.00024510
|
||||
S 13
|
||||
1 190000.7000000 -0.00006453
|
||||
2 28481.4600000 -0.00049662
|
||||
3 6482.7010000 -0.00262826
|
||||
4 1835.8910000 -0.01066845
|
||||
5 598.7243000 -0.03713509
|
||||
6 215.8841000 -0.09804284
|
||||
7 84.0124200 -0.20342692
|
||||
8 34.2248800 -0.15244655
|
||||
9 10.0249700 0.48279406
|
||||
10 4.0559200 0.62923839
|
||||
11 1.0202610 0.06164842
|
||||
12 0.4268650 -0.01479971
|
||||
13 0.0633470 0.00361089
|
||||
S 13
|
||||
1 190000.7000000 0.00002223
|
||||
2 28481.4600000 0.00017170
|
||||
3 6482.7010000 0.00090452
|
||||
4 1835.8910000 0.00370343
|
||||
5 598.7243000 0.01283750
|
||||
6 215.8841000 0.03475459
|
||||
7 84.0124200 0.07303491
|
||||
8 34.2248800 0.06100083
|
||||
9 10.0249700 -0.24292928
|
||||
10 4.0559200 -0.48708500
|
||||
11 1.0202610 0.56502804
|
||||
12 0.4268650 0.65574386
|
||||
13 0.0633470 0.02672894
|
||||
S 13
|
||||
1 190000.7000000 0.00000531
|
||||
2 28481.4600000 0.00004111
|
||||
3 6482.7010000 0.00021568
|
||||
4 1835.8910000 0.00088827
|
||||
5 598.7243000 0.00305813
|
||||
6 215.8841000 0.00837608
|
||||
7 84.0124200 0.01741056
|
||||
8 34.2248800 0.01515453
|
||||
9 10.0249700 -0.06207919
|
||||
10 4.0559200 -0.12611803
|
||||
11 1.0202610 0.17360694
|
||||
12 0.4268650 0.37822943
|
||||
13 0.0633470 -0.65964698
|
||||
S 1
|
||||
1 0.0263010 1.0000000
|
||||
S 1
|
||||
1 1.1143000 1.0000000
|
||||
P 10
|
||||
1 1072.0430000 0.00198166
|
||||
2 253.8439000 0.01612944
|
||||
3 81.3162600 0.07657851
|
||||
4 30.2418300 0.23269594
|
||||
5 12.1011000 0.42445210
|
||||
6 5.0225540 0.37326402
|
||||
7 1.9092200 0.07868530
|
||||
8 0.7713040 -0.00599927
|
||||
9 0.3005700 0.00264257
|
||||
10 0.0766490 -0.00085694
|
||||
P 10
|
||||
1 1072.0430000 -0.00064891
|
||||
2 253.8439000 -0.00527907
|
||||
3 81.3162600 -0.02581131
|
||||
4 30.2418300 -0.08062892
|
||||
5 12.1011000 -0.15846552
|
||||
6 5.0225540 -0.12816816
|
||||
7 1.9092200 0.25610103
|
||||
8 0.7713040 0.58724068
|
||||
9 0.3005700 0.30372561
|
||||
10 0.0766490 0.01416451
|
||||
P 10
|
||||
1 1072.0430000 0.00013595
|
||||
2 253.8439000 0.00109420
|
||||
3 81.3162600 0.00542680
|
||||
4 30.2418300 0.01674718
|
||||
5 12.1011000 0.03389863
|
||||
6 5.0225540 0.02531183
|
||||
7 1.9092200 -0.05895713
|
||||
8 0.7713040 -0.15876120
|
||||
9 0.3005700 -0.08554523
|
||||
10 0.0766490 0.54464665
|
||||
P 1
|
||||
1 0.0277720 1.0000000
|
||||
P 1
|
||||
1 1.5101000 1.0000000
|
||||
D 4
|
||||
1 10.3182000 0.03284900
|
||||
2 2.5924200 0.14819200
|
||||
3 0.7617000 0.31092100
|
||||
4 0.2083800 0.45219500
|
||||
D 1
|
||||
1 0.0537000 1.0000000
|
||||
D 1
|
||||
1 1.3743000 1.0000000
|
||||
|
||||
|
||||
1615
data/basis/cc-pcvqz
1615
data/basis/cc-pcvqz
File diff suppressed because it is too large
Load Diff
1250
data/basis/cc-pcvtz
1250
data/basis/cc-pcvtz
File diff suppressed because it is too large
Load Diff
3370
data/basis/cc-pvdz
3370
data/basis/cc-pvdz
File diff suppressed because it is too large
Load Diff
3875
data/basis/cc-pvqz
3875
data/basis/cc-pvqz
File diff suppressed because it is too large
Load Diff
4273
data/basis/cc-pvtz
4273
data/basis/cc-pvtz
File diff suppressed because it is too large
Load Diff
1042
data/basis/vdz
1042
data/basis/vdz
File diff suppressed because it is too large
Load Diff
@ -55,12 +55,34 @@ let run ?o b c m xyz_file =
|
||||
begin
|
||||
match (String.lsplit2 ~on:':' elem_and_basis_name) with
|
||||
| None -> (* Principal basis *)
|
||||
begin
|
||||
let new_channel = In_channel.create
|
||||
(Qpackage.root ^ "/data/basis/" ^ elem_and_basis_name)
|
||||
let basis = elem_and_basis_name in
|
||||
let command =
|
||||
let rec apply accu = function
|
||||
| [] -> accu
|
||||
| atom::rest ->
|
||||
let new_accu =
|
||||
accu ^ " " ^ (Element.to_string atom)
|
||||
in
|
||||
apply new_accu rest
|
||||
in
|
||||
List.iter nuclei ~f:(fun x->
|
||||
let key = Element.to_string x.Atom.element
|
||||
let accu =
|
||||
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ basis ^"\""
|
||||
in
|
||||
List.map nuclei ~f:(fun x -> x.Atom.element)
|
||||
|> apply accu
|
||||
in
|
||||
begin
|
||||
let filename =
|
||||
Unix.open_process_in command
|
||||
|> In_channel.input_all
|
||||
|> String.strip
|
||||
in
|
||||
let new_channel =
|
||||
In_channel.create filename
|
||||
in
|
||||
Unix.unlink filename;
|
||||
List.iter nuclei ~f:(fun elem->
|
||||
let key = Element.to_string elem.Atom.element
|
||||
in
|
||||
match Hashtbl.add basis_table ~key:key ~data:new_channel with
|
||||
| `Ok -> ()
|
||||
@ -72,17 +94,31 @@ let run ?o b c m xyz_file =
|
||||
let elem = Element.of_string key
|
||||
and basis = String.lowercase basis
|
||||
in
|
||||
let new_channel = In_channel.create
|
||||
(Qpackage.root ^ "/data/basis/" ^ basis)
|
||||
let key = Element.to_string elem
|
||||
in
|
||||
match Hashtbl.add basis_table ~key:key ~data:new_channel with
|
||||
| `Ok -> ()
|
||||
| `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem))
|
||||
end
|
||||
let command =
|
||||
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ basis ^ "\""
|
||||
^ " " ^ key
|
||||
in
|
||||
begin
|
||||
let filename =
|
||||
Unix.open_process_in command
|
||||
|> In_channel.input_all
|
||||
|> String.strip
|
||||
in
|
||||
let new_channel =
|
||||
In_channel.create filename
|
||||
in
|
||||
Unix.unlink filename;
|
||||
match Hashtbl.add basis_table ~key:key ~data:new_channel with
|
||||
| `Ok -> ()
|
||||
| `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem))
|
||||
end
|
||||
end
|
||||
end;
|
||||
build_basis rest
|
||||
in
|
||||
String.split ~on:' ' b
|
||||
String.split ~on:'|' b
|
||||
|> List.rev_map ~f:String.strip
|
||||
|> build_basis;
|
||||
|
||||
@ -146,9 +182,12 @@ let run ?o b c m xyz_file =
|
||||
| End_of_file ->
|
||||
begin
|
||||
let alt_channel = basis_channel x.Atom.element in
|
||||
Basis.read_element alt_channel i x.Atom.element
|
||||
try
|
||||
Basis.read_element alt_channel i x.Atom.element
|
||||
with
|
||||
End_of_file -> failwith
|
||||
("Element "^(Element.to_string x.Atom.element)^" not found")
|
||||
end
|
||||
| x -> raise x
|
||||
)
|
||||
|> List.concat
|
||||
in
|
||||
@ -231,7 +270,7 @@ The basis set is defined as a single string if all the
|
||||
atoms are taken from the same basis set, otherwise specific
|
||||
elements can be defined as follows:
|
||||
|
||||
-b \"cc-pcvdz H:cc-pvdz C:6-31g\"
|
||||
-b \"cc-pcvdz | H:cc-pvdz | C:6-31g\"
|
||||
|
||||
")
|
||||
spec
|
||||
|
||||
37
scripts/get_basis.sh
Executable file
37
scripts/get_basis.sh
Executable file
@ -0,0 +1,37 @@
|
||||
#!/bin/bash
|
||||
#
|
||||
# get_basis.sh <basis_name> <atom_list>
|
||||
#
|
||||
# Uses the EMSL_api.py to get the basis set:
|
||||
# https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local
|
||||
#
|
||||
# Prints in stdout the name of a temporary file containing the basis set.
|
||||
#
|
||||
|
||||
export EMSL_API_ROOT="${QPACKAGE_ROOT}"/EMSL_Basis/
|
||||
export PYTHONPATH="${EMSL_API_ROOT}":${PYTHONPATH}
|
||||
|
||||
basis="$1"
|
||||
shift
|
||||
atoms=""
|
||||
|
||||
for atom in $@
|
||||
do
|
||||
atoms+="--atom ${atom} "
|
||||
done
|
||||
|
||||
tmpfile=$(tempfile)
|
||||
if [[ $? -ne 0 ]]
|
||||
then
|
||||
echo "==================================================" 1>& 2
|
||||
echo "Unable to create temporary file $tmpfile" 1>& 2
|
||||
echo "==================================================" 1>& 2
|
||||
echo "ERROR"
|
||||
exit 1
|
||||
fi
|
||||
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" $atoms
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
13
scripts/install_emsl.sh
Executable file
13
scripts/install_emsl.sh
Executable file
@ -0,0 +1,13 @@
|
||||
#!/bin/bash
|
||||
#
|
||||
# Installs EMSL_Basis_Set_Exchange_Local
|
||||
# Mon Jan 12 12:57:19 CET 2015
|
||||
|
||||
BASE="EMSL_Basis_Set_Exchange_Local"
|
||||
URL="https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local/archive/master.tar.gz"
|
||||
|
||||
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/EMSL_Basis.tar.gz
|
||||
tar -zxf EMSL_Basis.tar.gz && rm EMSL_Basis.tar.gz ||exit 1
|
||||
mv EMSL_Basis_Set_Exchange_Local-master EMSL_Basis
|
||||
|
||||
|
||||
@ -22,15 +22,22 @@ then
|
||||
fi
|
||||
|
||||
|
||||
if [[ -z ${OCAMLBREW_BASE} ]]
|
||||
then
|
||||
export OCAMLBREW_BASE="$HOME/ocamlbrew"
|
||||
fi
|
||||
|
||||
cat << EOF > quantum_package.rc
|
||||
export IRPF90=${IRPF90}
|
||||
export OCAMLBREW_BASE=${OCAMLBREW_BASE}
|
||||
export QPACKAGE_ROOT=${QPACKAGE_ROOT}
|
||||
export PYTHONPATH=\${PYTHONPATH}:\${QPACKAGE_ROOT}/scripts
|
||||
export PATH=\${PATH}:\${QPACKAGE_ROOT}/scripts
|
||||
export PATH=\${PATH}:\${QPACKAGE_ROOT}/bin
|
||||
export PATH=\${PATH}:\${QPACKAGE_ROOT}/ocaml
|
||||
export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache"
|
||||
source \${QPACKAGE_ROOT}/bin/irpman > /dev/null
|
||||
source "\${QPACKAGE_ROOT}/bin/irpman" > /dev/null
|
||||
source "\${OCAMLBREW_BASE}"/ocaml-4*/etc/ocamlbrew.bashrc
|
||||
EOF
|
||||
|
||||
source quantum_package.rc
|
||||
|
||||
Loading…
Reference in New Issue
Block a user