--- /dev/null
+! 6-31++G(d,p)
+! H - Ar: Generated by GAMESS (Jan122009R1)
+! $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.T. DIFFS=.T. $END
+!
+! K, Ca: 6-31++G** EMSL Basis Set Exchange Library 11/22/12 3:39 AM
+! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
+! 109, 1223 (1998)
+
+ $DATA
+
+H
+ N31 6
+ S 1
+ 1 0.0360000000 1.00000000
+ P 1
+ 1 1.1000000000 1.00000000
+
+HE
+ N31 6
+ S 1
+ 1 0.0860000000 1.00000000
+ P 1
+ 1 1.1000000000 1.00000000
+
+LI
+ N31 6
+ L 1
+ 1 0.0074000000 1.00000000 1.00000000
+ D 1
+ 1 0.2000000000 1.00000000
+
+BE
+ N31 6
+ L 1
+ 1 0.0207000000 1.00000000 1.00000000
+ D 1
+ 1 0.4000000000 1.00000000
+
+B
+ N31 6
+ L 1
+ 1 0.0315000000 1.00000000 1.00000000
+ D 1
+ 1 0.6000000000 1.00000000
+
+C
+ N31 6
+ L 1
+ 1 0.0438000000 1.00000000 1.00000000
+ D 1
+ 1 0.8000000000 1.00000000
+
+N
+ N31 6
+ L 1
+ 1 0.0639000000 1.00000000 1.00000000
+ D 1
+ 1 0.8000000000 1.00000000
+
+O
+ N31 6
+ L 1
+ 1 0.0845000000 1.00000000 1.00000000
+ D 1
+ 1 0.8000000000 1.00000000
+
+F
+ N31 6
+ L 1
+ 1 0.1076000000 1.00000000 1.00000000
+ D 1
+ 1 0.8000000000 1.00000000
+
+NE
+ N31 6
+ L 1
+ 1 0.1300000000 1.00000000 1.00000000
+ D 1
+ 1 0.8000000000 1.00000000
+
+NA
+ N31 6
+ L 1
+ 1 0.0076000000 1.00000000 1.00000000
+ D 1
+ 1 0.1750000000 1.00000000
+
+MG
+ N31 6
+ L 1
+ 1 0.0146000000 1.00000000 1.00000000
+ D 1
+ 1 0.1750000000 1.00000000
+
+AL
+ N31 6
+ L 1
+ 1 0.0318000000 1.00000000 1.00000000
+ D 1
+ 1 0.3250000000 1.00000000
+
+SI
+ N31 6
+ L 1
+ 1 0.0331000000 1.00000000 1.00000000
+ D 1
+ 1 0.3950000000 1.00000000
+
+P
+ N31 6
+ L 1
+ 1 0.0348000000 1.00000000 1.00000000
+ D 1
+ 1 0.5500000000 1.00000000
+
+S
+ N31 6
+ L 1
+ 1 0.0405000000 1.00000000 1.00000000
+ D 1
+ 1 0.6500000000 1.00000000
+
+CL
+ N31 6
+ L 1
+ 1 0.0483000000 1.00000000 1.00000000
+ D 1
+ 1 0.7500000000 1.00000000
+
+AR
+ N31 6
+ L 1
+ 1 0.0600000000 1.00000000 1.00000000
+ D 1
+ 1 0.8500000000 1.00000000
+
+K
+S 6
+ 1 31594.4200000 1.828010E-03
+ 2 4744.3300000 1.399403E-02
+ 3 1080.4190000 6.887129E-02
+ 4 304.2338000 2.369760E-01
+ 5 97.2458600 4.829040E-01
+ 6 33.0249500 3.404795E-01
+L 6
+ 1 622.7625000 -2.502976E-03 4.094637E-03
+ 2 147.8839000 -3.315550E-02 3.145199E-02
+ 3 47.3273500 -1.226387E-01 1.351558E-01
+ 4 17.5149500 5.353643E-02 3.390500E-01
+ 5 6.9227220 6.193860E-01 4.629455E-01
+ 6 2.7682770 4.345878E-01 2.242638E-01
+L 6
+ 1 11.8480200 1.277689E-02 -1.221377E-02
+ 2 4.0792110 2.098767E-01 -6.900537E-03
+ 3 1.7634810 -3.095274E-03 2.007466E-01
+ 4 0.7889270 -5.593884E-01 4.281332E-01
+ 5 0.3503870 -5.134760E-01 3.970156E-01
+ 6 0.1463440 -6.598035E-02 1.104718E-01
+L 3
+ 1 0.7168010 -5.237772E-02 0.0316430
+ 2 0.2337410 -2.798503E-01 -0.0404616
+ 3 0.0386750 1.141547E+00 1.0120290
+L 1
+ 1 0.0165210 1.000000E+00 1.00000000
+L 1
+ 1 0.0047000 1.0000000 1.0000000
+D 1
+ 1 0.2000000 1.0000000
+
+CA
+S 6
+ 1 35264.8600000 1.813501E-03
+ 2 5295.5030000 1.388493E-02
+ 3 1206.0200000 6.836162E-02
+ 4 339.6839000 2.356188E-01
+ 5 108.6264000 4.820639E-01
+ 6 36.9210300 3.429819E-01
+L 6
+ 1 706.3096000 2.448225E-03 4.020371E-03
+ 2 167.8187000 3.241504E-02 3.100601E-02
+ 3 53.8255800 1.226219E-01 1.337279E-01
+ 4 20.0163800 -4.316965E-02 3.367983E-01
+ 5 7.9702790 -6.126995E-01 4.631281E-01
+ 6 3.2120590 -4.487540E-01 2.257532E-01
+L 6
+ 1 14.1951800 1.084500E-02 -1.289621E-02
+ 2 4.8808280 2.088333E-01 -1.025198E-02
+ 3 2.1603900 3.150338E-02 1.959781E-01
+ 4 0.9878990 -5.526518E-01 4.357933E-01
+ 5 0.4495170 -5.437997E-01 3.996452E-01
+ 6 0.1873870 -6.669342E-02 9.713636E-02
+L 3
+ 1 1.0322710 -4.439720E-02 -0.4298621
+ 2 0.3811710 -3.284563E-01 0.006935829
+ 3 0.0651310 1.163010E+00 0.9705933
+L 1
+ 1 0.0260100 1.000000E+00 1.00000000
+L 1
+ 1 0.0071000 1.0000000 1.0000000
+D 1
+ 1 0.2000000 1.0000000
+
+ $END
--- /dev/null
+! 6-31+G(d)
+! H-Ar: Generated by GAMESS (Jan122009R1)
+! $BASIS GBASIS=N31 NDFUNC=1 NGAUSS=6 DIFFSP=.T. $END
+!
+! K, Ca: EMSL Basis Set Exchange Library 11/22/12 3:23 AM
+! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
+! 109, 1223 (1998)
+
+$DATA
+H
+ N31 6
+
+HE
+ N31 6
+
+LI
+ N31 6
+ L 1
+ 1 0.0074000000 1.00000000 1.00000000
+ D 1
+ 1 0.2000000000 1.00000000
+
+BE
+ N31 6
+ L 1
+ 1 0.0207000000 1.00000000 1.00000000
+ D 1
+ 1 0.4000000000 1.00000000
+
+B
+ N31 6
+ L 1
+ 1 0.0315000000 1.00000000 1.00000000
+ D 1
+ 1 0.6000000000 1.00000000
+
+C
+ N31 6
+ L 1
+ 1 0.0438000000 1.00000000 1.00000000
+ D 1
+ 1 0.8000000000 1.00000000
+
+N
+ N31 6
+ L 1
+ 1 0.0639000000 1.00000000 1.00000000
+ D 1
+ 1 0.8000000000 1.00000000
+
+O
+ N31 6
+ L 1
+ 1 0.0845000000 1.00000000 1.00000000
+ D 1
+ 1 0.8000000000 1.00000000
+
+F
+ N31 6
+ L 1
+ 1 0.1076000000 1.00000000 1.00000000
+ D 1
+ 1 0.8000000000 1.00000000
+
+NE
+ N31 6
+ L 1
+ 1 0.1300000000 1.00000000 1.00000000
+ D 1
+ 1 0.8000000000 1.00000000
+
+NA
+ N31 6
+ L 1
+ 1 0.0076000000 1.00000000 1.00000000
+ D 1
+ 1 0.1750000000 1.00000000
+
+MG
+ N31 6
+ L 1
+ 1 0.0146000000 1.00000000 1.00000000
+ D 1
+ 1 0.1750000000 1.00000000
+
+AL
+ N31 6
+ L 1
+ 1 0.0318000000 1.00000000 1.00000000
+ D 1
+ 1 0.3250000000 1.00000000
+
+SI
+ N31 6
+ L 1
+ 1 0.0331000000 1.00000000 1.00000000
+ D 1
+ 1 0.3950000000 1.00000000
+
+P
+ N31 6
+ L 1
+ 1 0.0348000000 1.00000000 1.00000000
+ D 1
+ 1 0.5500000000 1.00000000
+
+S
+ N31 6
+ L 1
+ 1 0.0405000000 1.00000000 1.00000000
+ D 1
+ 1 0.6500000000 1.00000000
+
+CL
+ N31 6
+ L 1
+ 1 0.0483000000 1.00000000 1.00000000
+ D 1
+ 1 0.7500000000 1.00000000
+
+AR
+ N31 6
+ L 1
+ 1 0.0600000000 1.00000000 1.00000000
+ D 1
+ 1 0.8500000000 1.00000000
+
+K
+S 6
+ 1 31594.4200000 1.828010E-03
+ 2 4744.3300000 1.399403E-02
+ 3 1080.4190000 6.887129E-02
+ 4 304.2338000 2.369760E-01
+ 5 97.2458600 4.829040E-01
+ 6 33.0249500 3.404795E-01
+L 6
+ 1 622.7625000 -2.502976E-03 4.094637E-03
+ 2 147.8839000 -3.315550E-02 3.145199E-02
+ 3 47.3273500 -1.226387E-01 1.351558E-01
+ 4 17.5149500 5.353643E-02 3.390500E-01
+ 5 6.9227220 6.193860E-01 4.629455E-01
+ 6 2.7682770 4.345878E-01 2.242638E-01
+L 6
+ 1 11.8480200 1.277689E-02 -1.221377E-02
+ 2 4.0792110 2.098767E-01 -6.900537E-03
+ 3 1.7634810 -3.095274E-03 2.007466E-01
+ 4 0.7889270 -5.593884E-01 4.281332E-01
+ 5 0.3503870 -5.134760E-01 3.970156E-01
+ 6 0.1463440 -6.598035E-02 1.104718E-01
+L 3
+ 1 0.7168010 -5.237772E-02 0.0316430
+ 2 0.2337410 -2.798503E-01 -0.0404616
+ 3 0.0386750 1.141547E+00 1.0120290
+L 1
+ 1 0.0165210 1.000000E+00 1.00000000
+L 1
+ 1 0.0047000 1.0000000 1.0000000
+D 1
+ 1 0.2000000 1.0000000
+
+CA
+S 6
+ 1 35264.8600000 1.813501E-03
+ 2 5295.5030000 1.388493E-02
+ 3 1206.0200000 6.836162E-02
+ 4 339.6839000 2.356188E-01
+ 5 108.6264000 4.820639E-01
+ 6 36.9210300 3.429819E-01
+L 6
+ 1 706.3096000 2.448225E-03 4.020371E-03
+ 2 167.8187000 3.241504E-02 3.100601E-02
+ 3 53.8255800 1.226219E-01 1.337279E-01
+ 4 20.0163800 -4.316965E-02 3.367983E-01
+ 5 7.9702790 -6.126995E-01 4.631281E-01
+ 6 3.2120590 -4.487540E-01 2.257532E-01
+L 6
+ 1 14.1951800 1.084500E-02 -1.289621E-02
+ 2 4.8808280 2.088333E-01 -1.025198E-02
+ 3 2.1603900 3.150338E-02 1.959781E-01
+ 4 0.9878990 -5.526518E-01 4.357933E-01
+ 5 0.4495170 -5.437997E-01 3.996452E-01
+ 6 0.1873870 -6.669342E-02 9.713636E-02
+L 3
+ 1 1.0322710 -4.439720E-02 -0.4298621
+ 2 0.3811710 -3.284563E-01 0.006935829
+ 3 0.0651310 1.163010E+00 0.9705933
+L 1
+ 1 0.0260100 1.000000E+00 1.00000000
+L 1
+ 1 0.0071000 1.0000000 1.0000000
+D 1
+ 1 0.2000000 1.0000000
+
+$END
+
--- /dev/null
+! 6-311++G(2d,2p)
+! H-Ar: Generated by GAMESS (Jan122009R1)
+! $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=2 NPFUNC=2
+! DIFFSP=.T. DIFFS=.T. $END
+! K, Ca: EMSL Basis Set Exchange Library 11/22/12 6:41 AM
+! J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
+! J. Chem. Phys. 107, 5016 (1997).
+
+ $DATA
+H
+ N311 6
+ S 1
+ 1 0.0360000000 1.00000000
+ P 1
+ 1 1.5000000000 1.00000000
+ P 1
+ 1 0.3750000000 1.00000000
+
+HE
+ N311 6
+ S 1
+ 1 0.0860000000 1.00000000
+ P 1
+ 1 1.5000000000 1.00000000
+ P 1
+ 1 0.3750000000 1.00000000
+
+LI
+ N311 6
+ L 1
+ 1 0.0074000000 1.00000000 1.00000000
+ D 1
+ 1 0.4000000000 1.00000000
+ D 1
+ 1 0.1000000000 1.00000000
+
+BE
+ N311 6
+ L 1
+ 1 0.0207000000 1.00000000 1.00000000
+ D 1
+ 1 0.5100000000 1.00000000
+ D 1
+ 1 0.1275000000 1.00000000
+
+B
+ N311 6
+ L 1
+ 1 0.0315000000 1.00000000 1.00000000
+ D 1
+ 1 0.8020000000 1.00000000
+ D 1
+ 1 0.2005000000 1.00000000
+
+C
+ N311 6
+ L 1
+ 1 0.0438000000 1.00000000 1.00000000
+ D 1
+ 1 1.2520000000 1.00000000
+ D 1
+ 1 0.3130000000 1.00000000
+
+N
+ N311 6
+ L 1
+ 1 0.0639000000 1.00000000 1.00000000
+ D 1
+ 1 1.8260000000 1.00000000
+ D 1
+ 1 0.4565000000 1.00000000
+
+O
+ N311 6
+ L 1
+ 1 0.0845000000 1.00000000 1.00000000
+ D 1
+ 1 2.5840000000 1.00000000
+ D 1
+ 1 0.6460000000 1.00000000
+
+F
+ N311 6
+ L 1
+ 1 0.1076000000 1.00000000 1.00000000
+ D 1
+ 1 3.5000000000 1.00000000
+ D 1
+ 1 0.8750000000 1.00000000
+
+NE
+ N311 6
+ L 1
+ 1 0.1300000000 1.00000000 1.00000000
+ D 1
+ 1 4.6080000000 1.00000000
+ D 1
+ 1 1.1520000000 1.00000000
+
+NA
+ MC 6
+ L 1
+ 1 0.0076000000 1.00000000 1.00000000
+ D 1
+ 1 0.3500000000 1.00000000
+ D 1
+ 1 0.0875000000 1.00000000
+
+MG
+ MC 6
+ L 1
+ 1 0.0146000000 1.00000000 1.00000000
+ D 1
+ 1 0.3500000000 1.00000000
+ D 1
+ 1 0.0875000000 1.00000000
+
+AL
+ MC 6
+ L 1
+ 1 0.0318000000 1.00000000 1.00000000
+ D 1
+ 1 0.6500000000 1.00000000
+ D 1
+ 1 0.1625000000 1.00000000
+
+SI
+ MC 6
+ L 1
+ 1 0.0331000000 1.00000000 1.00000000
+ D 1
+ 1 0.7900000000 1.00000000
+ D 1
+ 1 0.1975000000 1.00000000
+
+P
+ MC 6
+ L 1
+ 1 0.0348000000 1.00000000 1.00000000
+ D 1
+ 1 1.1000000000 1.00000000
+ D 1
+ 1 0.2750000000 1.00000000
+
+S
+ MC 6
+ L 1
+ 1 0.0405000000 1.00000000 1.00000000
+ D 1
+ 1 1.3000000000 1.00000000
+ D 1
+ 1 0.3250000000 1.00000000
+
+CL
+ MC 6
+ L 1
+ 1 0.0483000000 1.00000000 1.00000000
+ D 1
+ 1 1.5000000000 1.00000000
+ D 1
+ 1 0.3750000000 1.00000000
+
+AR
+ MC 6
+ L 1
+ 1 0.0600000000 1.00000000 1.00000000
+ D 1
+ 1 1.7000000000 1.00000000
+ D 1
+ 1 0.4250000000 1.00000000
+
+K
+S 6
+ 1 182594.0000000 0.000227747
+ 2 27369.0000000 0.00176640
+ 3 6229.1700000 0.00919497
+ 4 1764.5800000 0.03745510
+ 5 577.0510000 0.12204500
+ 6 210.2490000 0.29899000
+S 2
+ 1 82.6178000 0.4051470
+ 2 33.2332000 0.2925320
+S 1
+ 1 8.1064900 1.0000000
+S 1
+ 1 3.3340300 1.0000000
+S 1
+ 1 0.8455440 1.0000000
+S 1
+ 1 0.3282160 1.0000000
+S 1
+ 1 0.0364035 1.0000000
+S 1
+ 1 0.0176463 1.0000000
+P 3
+ 1 891.0540000 0.00218429
+ 2 211.0160000 0.0175891
+ 3 67.6714000 0.0817775
+P 3
+ 1 25.2715000 0.2456560
+ 2 10.1390000 0.4339840
+ 3 4.2018600 0.3623770
+P 1
+ 1 1.6250700 1.0000000
+P 1
+ 1 0.6437700 1.0000000
+P 1
+ 1 0.2461300 1.0000000
+P 1
+ 1 0.0454400 1.0000000
+P 1
+ 1 0.0161600 1.0000000
+L 1
+ 1 0.0047000 1.0000000 1.0000000
+D 3
+ 1 13.3700000 0.0316016
+ 2 3.4210000 0.1568790
+ 3 1.0630000 0.3905820
+D 1
+ 1 0.4580000 1.0000000
+D 1
+ 1 0.1145000 1.0000000
+
+CA
+S 6
+ 1 202699.0000000 0.000222964
+ 2 30382.5000000 0.00172932
+ 3 6915.0800000 0.00900226
+ 4 1959.0200000 0.0366699
+ 5 640.9360000 0.1194100
+ 6 233.9770000 0.2918250
+S 2
+ 1 92.2892000 0.4044150
+ 2 37.2545000 0.2963130
+S 1
+ 1 9.1319800 1.0000000
+S 1
+ 1 3.8177900 1.0000000
+S 1
+ 1 1.0493500 1.0000000
+S 1
+ 1 0.4286600 1.0000000
+S 1
+ 1 0.0628226 1.0000000
+S 1
+ 1 0.0260162 1.0000000
+P 3
+ 1 1019.7600000 0.00205986
+ 2 241.5960000 0.01665010
+ 3 77.6370000 0.07776460
+P 3
+ 1 29.1154000 0.2418060
+ 2 11.7626000 0.4325780
+ 3 4.9228900 0.3673250
+P 1
+ 1 1.9064500 1.0000000
+P 1
+ 1 0.7369000 1.0000000
+P 1
+ 1 0.2764200 1.0000000
+P 1
+ 1 0.0602700 1.0000000
+P 1
+ 1 0.0179100 1.0000000
+L 1
+ 1 0.0071000 1.0000000 1.0000000
+D 3
+ 1 15.0800000 0.0368947
+ 2 3.9260000 0.1778200
+ 3 1.2330000 0.4255130
+D 1
+ 1 0.5200000 1.0000000
+D 1
+ 1 0.1300000 1.0000000
+
+ $END
--- /dev/null
+! 6-311++G(3df,3pd)
+! He-Ar: Generated by GAMESS (Jan122009R1)
+! $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=3 NFFUNC=1 NPFUNC=3
+! DIFFSP=.T. DIFFS=.T. $END
+! H: EMSL Basis Set Exchange Library 11/22/12 6:46 AM
+!
+! Note: He has no d polarization despite the name; practically,
+! this should not be a big problem.
+
+ $DATA
+H
+ N311 6
+ S 1
+ 1 0.0360000000 1.00000000
+ P 1
+ 1 3.0000000000 1.00000000
+ P 1
+ 1 0.7500000000 1.00000000
+ P 1
+ 1 0.1875000000 1.00000000
+ D 1
+ 1 1.0000000 1.0000000
+
+HE
+ N311 6
+ S 1
+ 1 0.0860000000 1.00000000
+ P 1
+ 1 3.0000000000 1.00000000
+ P 1
+ 1 0.7500000000 1.00000000
+ P 1
+ 1 0.1875000000 1.00000000
+
+LI
+ N311 6
+ L 1
+ 1 0.0074000000 1.00000000 1.00000000
+ D 1
+ 1 0.8000000000 1.00000000
+ D 1
+ 1 0.2000000000 1.00000000
+ D 1
+ 1 0.0500000000 1.00000000
+ F 1
+ 1 0.1500000000 1.00000000
+
+BE
+ N311 6
+ L 1
+ 1 0.0207000000 1.00000000 1.00000000
+ D 1
+ 1 1.0200000000 1.00000000
+ D 1
+ 1 0.2550000000 1.00000000
+ D 1
+ 1 0.0637500000 1.00000000
+ F 1
+ 1 0.2600000000 1.00000000
+
+B
+ N311 6
+ L 1
+ 1 0.0315000000 1.00000000 1.00000000
+ D 1
+ 1 1.6040000000 1.00000000
+ D 1
+ 1 0.4010000000 1.00000000
+ D 1
+ 1 0.1002500000 1.00000000
+ F 1
+ 1 0.5000000000 1.00000000
+
+C
+ N311 6
+ L 1
+ 1 0.0438000000 1.00000000 1.00000000
+ D 1
+ 1 2.5040000000 1.00000000
+ D 1
+ 1 0.6260000000 1.00000000
+ D 1
+ 1 0.1565000000 1.00000000
+ F 1
+ 1 0.8000000000 1.00000000
+
+N
+ N311 6
+ L 1
+ 1 0.0639000000 1.00000000 1.00000000
+ D 1
+ 1 3.6520000000 1.00000000
+ D 1
+ 1 0.9130000000 1.00000000
+ D 1
+ 1 0.2282500000 1.00000000
+ F 1
+ 1 1.0000000000 1.00000000
+
+O
+ N311 6
+ L 1
+ 1 0.0845000000 1.00000000 1.00000000
+ D 1
+ 1 5.1680000000 1.00000000
+ D 1
+ 1 1.2920000000 1.00000000
+ D 1
+ 1 0.3230000000 1.00000000
+ F 1
+ 1 1.4000000000 1.00000000
+
+F
+ N311 6
+ L 1
+ 1 0.1076000000 1.00000000 1.00000000
+ D 1
+ 1 7.0000000000 1.00000000
+ D 1
+ 1 1.7500000000 1.00000000
+ D 1
+ 1 0.4375000000 1.00000000
+ F 1
+ 1 1.8500000000 1.00000000
+
+NE
+ N311 6
+ L 1
+ 1 0.1300000000 1.00000000 1.00000000
+ D 1
+ 1 9.2160000000 1.00000000
+ D 1
+ 1 2.3040000000 1.00000000
+ D 1
+ 1 0.5760000000 1.00000000
+ F 1
+ 1 2.5000000000 1.00000000
+
+NA
+ MC 6
+ L 1
+ 1 0.0076000000 1.00000000 1.00000000
+ D 1
+ 1 0.7000000000 1.00000000
+ D 1
+ 1 0.1750000000 1.00000000
+ D 1
+ 1 0.0437500000 1.00000000
+ F 1
+ 1 0.1500000000 1.00000000
+
+MG
+ MC 6
+ L 1
+ 1 0.0146000000 1.00000000 1.00000000
+ D 1
+ 1 0.7000000000 1.00000000
+ D 1
+ 1 0.1750000000 1.00000000
+ D 1
+ 1 0.0437500000 1.00000000
+ F 1
+ 1 0.2000000000 1.00000000
+
+AL
+ MC 6
+ L 1
+ 1 0.0318000000 1.00000000 1.00000000
+ D 1
+ 1 1.3000000000 1.00000000
+ D 1
+ 1 0.3250000000 1.00000000
+ D 1
+ 1 0.0812500000 1.00000000
+ F 1
+ 1 0.2500000000 1.00000000
+
+SI
+ MC 6
+ L 1
+ 1 0.0331000000 1.00000000 1.00000000
+ D 1
+ 1 1.5800000000 1.00000000
+ D 1
+ 1 0.3950000000 1.00000000
+ D 1
+ 1 0.0987500000 1.00000000
+ F 1
+ 1 0.3200000000 1.00000000
+
+P
+ MC 6
+ L 1
+ 1 0.0348000000 1.00000000 1.00000000
+ D 1
+ 1 2.2000000000 1.00000000
+ D 1
+ 1 0.5500000000 1.00000000
+ D 1
+ 1 0.1375000000 1.00000000
+ F 1
+ 1 0.4500000000 1.00000000
+
+S
+ MC 6
+ L 1
+ 1 0.0405000000 1.00000000 1.00000000
+ D 1
+ 1 2.6000000000 1.00000000
+ D 1
+ 1 0.6500000000 1.00000000
+ D 1
+ 1 0.1625000000 1.00000000
+ F 1
+ 1 0.5500000000 1.00000000
+
+CL
+ MC 6
+ L 1
+ 1 0.0483000000 1.00000000 1.00000000
+ D 1
+ 1 3.0000000000 1.00000000
+ D 1
+ 1 0.7500000000 1.00000000
+ D 1
+ 1 0.1875000000 1.00000000
+ F 1
+ 1 0.7000000000 1.00000000
+
+AR
+ MC 6
+ L 1
+ 1 0.0600000000 1.00000000 1.00000000
+ D 1
+ 1 3.4000000000 1.00000000
+ D 1
+ 1 0.8500000000 1.00000000
+ D 1
+ 1 0.2125000000 1.00000000
+
+ $END
--- /dev/null
+! 6-311++G(d,p)
+! H-Ar: Generated by GAMESS (Jan122009R1)
+! $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1
+! DIFFSP=.T. DIFFS=.T. $END
+! K, Ca: EMSL Basis Set Exchange Library 11/22/12 6:28 AM
+! K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
+! J. Chem. Phys. 107, 5016 (1997).
+
+ $DATA
+H
+ N311 6
+ S 1
+ 1 0.0360000000 1.00000000
+ P 1
+ 1 0.7500000000 1.00000000
+
+HE
+ N311 6
+ S 1
+ 1 0.0860000000 1.00000000
+ P 1
+ 1 0.7500000000 1.00000000
+
+LI
+ N311 6
+ L 1
+ 1 0.0074000000 1.00000000 1.00000000
+ D 1
+ 1 0.2000000000 1.00000000
+
+BE
+ N311 6
+ L 1
+ 1 0.0207000000 1.00000000 1.00000000
+ D 1
+ 1 0.2550000000 1.00000000
+
+B
+ N311 6
+ L 1
+ 1 0.0315000000 1.00000000 1.00000000
+ D 1
+ 1 0.4010000000 1.00000000
+
+C
+ N311 6
+ L 1
+ 1 0.0438000000 1.00000000 1.00000000
+ D 1
+ 1 0.6260000000 1.00000000
+
+N
+ N311 6
+ L 1
+ 1 0.0639000000 1.00000000 1.00000000
+ D 1
+ 1 0.9130000000 1.00000000
+
+O
+ N311 6
+ L 1
+ 1 0.0845000000 1.00000000 1.00000000
+ D 1
+ 1 1.2920000000 1.00000000
+
+F
+ N311 6
+ L 1
+ 1 0.1076000000 1.00000000 1.00000000
+ D 1
+ 1 1.7500000000 1.00000000
+
+NE
+ N311 6
+ L 1
+ 1 0.1300000000 1.00000000 1.00000000
+ D 1
+ 1 2.3040000000 1.00000000
+
+NA
+ MC 6
+ L 1
+ 1 0.0076000000 1.00000000 1.00000000
+ D 1
+ 1 0.1750000000 1.00000000
+
+MG
+ MC 6
+ L 1
+ 1 0.0146000000 1.00000000 1.00000000
+ D 1
+ 1 0.1750000000 1.00000000
+
+AL
+ MC 6
+ L 1
+ 1 0.0318000000 1.00000000 1.00000000
+ D 1
+ 1 0.3250000000 1.00000000
+
+SI
+ MC 6
+ L 1
+ 1 0.0331000000 1.00000000 1.00000000
+ D 1
+ 1 0.3950000000 1.00000000
+
+P
+ MC 6
+ L 1
+ 1 0.0348000000 1.00000000 1.00000000
+ D 1
+ 1 0.5500000000 1.00000000
+
+S
+ MC 6
+ L 1
+ 1 0.0405000000 1.00000000 1.00000000
+ D 1
+ 1 0.6500000000 1.00000000
+
+CL
+ MC 6
+ L 1
+ 1 0.0483000000 1.00000000 1.00000000
+ D 1
+ 1 0.7500000000 1.00000000
+
+AR
+ MC 6
+ L 1
+ 1 0.0600000000 1.00000000 1.00000000
+ D 1
+ 1 0.8500000000 1.00000000
+
+K
+S 6
+ 1 182594.0000000 0.000227747
+ 2 27369.0000000 0.00176640
+ 3 6229.1700000 0.00919497
+ 4 1764.5800000 0.03745510
+ 5 577.0510000 0.12204500
+ 6 210.2490000 0.29899000
+S 2
+ 1 82.6178000 0.4051470
+ 2 33.2332000 0.2925320
+S 1
+ 1 8.1064900 1.0000000
+S 1
+ 1 3.3340300 1.0000000
+S 1
+ 1 0.8455440 1.0000000
+S 1
+ 1 0.3282160 1.0000000
+S 1
+ 1 0.0364035 1.0000000
+S 1
+ 1 0.0176463 1.0000000
+P 3
+ 1 891.0540000 0.00218429
+ 2 211.0160000 0.0175891
+ 3 67.6714000 0.0817775
+P 3
+ 1 25.2715000 0.2456560
+ 2 10.1390000 0.4339840
+ 3 4.2018600 0.3623770
+P 1
+ 1 1.6250700 1.0000000
+P 1
+ 1 0.6437700 1.0000000
+P 1
+ 1 0.2461300 1.0000000
+P 1
+ 1 0.0454400 1.0000000
+P 1
+ 1 0.0161600 1.0000000
+L 1
+ 1 0.0047000 1.0000000 1.0000000
+D 3
+ 1 13.3700000 0.0316016
+ 2 3.4210000 0.1568790
+ 3 1.0630000 0.3905820
+D 1
+ 1 0.2290000 1.0000000
+
+CA
+S 6
+ 1 202699.0000000 0.000222964
+ 2 30382.5000000 0.00172932
+ 3 6915.0800000 0.00900226
+ 4 1959.0200000 0.0366699
+ 5 640.9360000 0.1194100
+ 6 233.9770000 0.2918250
+S 2
+ 1 92.2892000 0.4044150
+ 2 37.2545000 0.2963130
+S 1
+ 1 9.1319800 1.0000000
+S 1
+ 1 3.8177900 1.0000000
+S 1
+ 1 1.0493500 1.0000000
+S 1
+ 1 0.4286600 1.0000000
+S 1
+ 1 0.0628226 1.0000000
+S 1
+ 1 0.0260162 1.0000000
+P 3
+ 1 1019.7600000 0.00205986
+ 2 241.5960000 0.01665010
+ 3 77.6370000 0.07776460
+P 3
+ 1 29.1154000 0.2418060
+ 2 11.7626000 0.4325780
+ 3 4.9228900 0.3673250
+P 1
+ 1 1.9064500 1.0000000
+P 1
+ 1 0.7369000 1.0000000
+P 1
+ 1 0.2764200 1.0000000
+P 1
+ 1 0.0602700 1.0000000
+P 1
+ 1 0.0179100 1.0000000
+L 1
+ 1 0.0071000 1.0000000 1.0000000
+D 3
+ 1 15.0800000 0.0368947
+ 2 3.9260000 0.1778200
+ 3 1.2330000 0.4255130
+D 1
+ 1 0.2600000 1.0000000
+
+ $END
--- /dev/null
+! 6-311+G(d)
+! H-Ar: Generated by GAMESS (Jan122009R1)
+! $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 DIFFSP=.T. $END
+! K, Ca: EMSL Basis Set Exchange Library 11/22/12 6:22 AM
+! J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
+! J. Chem. Phys. 107, 5016 (1997).
+
+ $DATA
+H
+ N311 6
+
+HE
+ N311 6
+
+LI
+ N311 6
+ L 1
+ 1 0.0074000000 1.00000000 1.00000000
+ D 1
+ 1 0.2000000000 1.00000000
+
+BE
+ N311 6
+ L 1
+ 1 0.0207000000 1.00000000 1.00000000
+ D 1
+ 1 0.2550000000 1.00000000
+
+B
+ N311 6
+ L 1
+ 1 0.0315000000 1.00000000 1.00000000
+ D 1
+ 1 0.4010000000 1.00000000
+
+C
+ N311 6
+ L 1
+ 1 0.0438000000 1.00000000 1.00000000
+ D 1
+ 1 0.6260000000 1.00000000
+
+N
+ N311 6
+ L 1
+ 1 0.0639000000 1.00000000 1.00000000
+ D 1
+ 1 0.9130000000 1.00000000
+
+O
+ N311 6
+ L 1
+ 1 0.0845000000 1.00000000 1.00000000
+ D 1
+ 1 1.2920000000 1.00000000
+
+F
+ N311 6
+ L 1
+ 1 0.1076000000 1.00000000 1.00000000
+ D 1
+ 1 1.7500000000 1.00000000
+
+NE
+ N311 6
+ L 1
+ 1 0.1300000000 1.00000000 1.00000000
+ D 1
+ 1 2.3040000000 1.00000000
+
+NA
+ MC 6
+ L 1
+ 1 0.0076000000 1.00000000 1.00000000
+ D 1
+ 1 0.1750000000 1.00000000
+
+MG
+ MC 6
+ L 1
+ 1 0.0146000000 1.00000000 1.00000000
+ D 1
+ 1 0.1750000000 1.00000000
+
+AL
+ MC 6
+ L 1
+ 1 0.0318000000 1.00000000 1.00000000
+ D 1
+ 1 0.3250000000 1.00000000
+
+SI
+ MC 6
+ L 1
+ 1 0.0331000000 1.00000000 1.00000000
+ D 1
+ 1 0.3950000000 1.00000000
+
+P
+ MC 6
+ L 1
+ 1 0.0348000000 1.00000000 1.00000000
+ D 1
+ 1 0.5500000000 1.00000000
+
+S
+ MC 6
+ L 1
+ 1 0.0405000000 1.00000000 1.00000000
+ D 1
+ 1 0.6500000000 1.00000000
+
+CL
+ MC 6
+ L 1
+ 1 0.0483000000 1.00000000 1.00000000
+ D 1
+ 1 0.7500000000 1.00000000
+
+AR
+ MC 6
+ L 1
+ 1 0.0600000000 1.00000000 1.00000000
+ D 1
+ 1 0.8500000000 1.00000000
+
+K
+S 6
+ 1 182594.0000000 0.000227747
+ 2 27369.0000000 0.00176640
+ 3 6229.1700000 0.00919497
+ 4 1764.5800000 0.03745510
+ 5 577.0510000 0.12204500
+ 6 210.2490000 0.29899000
+S 2
+ 1 82.6178000 0.4051470
+ 2 33.2332000 0.2925320
+S 1
+ 1 8.1064900 1.0000000
+S 1
+ 1 3.3340300 1.0000000
+S 1
+ 1 0.8455440 1.0000000
+S 1
+ 1 0.3282160 1.0000000
+S 1
+ 1 0.0364035 1.0000000
+S 1
+ 1 0.0176463 1.0000000
+P 3
+ 1 891.0540000 0.00218429
+ 2 211.0160000 0.0175891
+ 3 67.6714000 0.0817775
+P 3
+ 1 25.2715000 0.2456560
+ 2 10.1390000 0.4339840
+ 3 4.2018600 0.3623770
+P 1
+ 1 1.6250700 1.0000000
+P 1
+ 1 0.6437700 1.0000000
+P 1
+ 1 0.2461300 1.0000000
+P 1
+ 1 0.0454400 1.0000000
+P 1
+ 1 0.0161600 1.0000000
+L 1
+ 1 0.0047000 1.0000000 1.0000000
+D 3
+ 1 13.3700000 0.0316016
+ 2 3.4210000 0.1568790
+ 3 1.0630000 0.3905820
+D 1
+ 1 0.2290000 1.0000000
+
+Ca
+S 6
+ 1 202699.0000000 0.000222964
+ 2 30382.5000000 0.00172932
+ 3 6915.0800000 0.00900226
+ 4 1959.0200000 0.0366699
+ 5 640.9360000 0.1194100
+ 6 233.9770000 0.2918250
+S 2
+ 1 92.2892000 0.4044150
+ 2 37.2545000 0.2963130
+S 1
+ 1 9.1319800 1.0000000
+S 1
+ 1 3.8177900 1.0000000
+S 1
+ 1 1.0493500 1.0000000
+S 1
+ 1 0.4286600 1.0000000
+S 1
+ 1 0.0628226 1.0000000
+S 1
+ 1 0.0260162 1.0000000
+P 3
+ 1 1019.7600000 0.00205986
+ 2 241.5960000 0.01665010
+ 3 77.6370000 0.07776460
+P 3
+ 1 29.1154000 0.2418060
+ 2 11.7626000 0.4325780
+ 3 4.9228900 0.3673250
+P 1
+ 1 1.9064500 1.0000000
+P 1
+ 1 0.7369000 1.0000000
+P 1
+ 1 0.2764200 1.0000000
+P 1
+ 1 0.0602700 1.0000000
+P 1
+ 1 0.0179100 1.0000000
+L 1
+ 1 0.0071000 1.0000000 1.0000000
+D 3
+ 1 15.0800000 0.0368947
+ 2 3.9260000 0.1778200
+ 3 1.2330000 0.4255130
+D 1
+ 1 0.2600000 1.0000000
+
+ $END
class Molecule
def Molecule.read_gamess_basis_sets(fname)
- $gamess_basis = Hash.new unless $gamess_basis
+ # $gamess_basis = Hash.new unless $gamess_basis
$gamess_ecp = Hash.new unless $gamess_ecp
+ # $gamess_basis_desc = Hash.new unless $gamess_basis_desc
+ # $gamess_basis_keys = [] unless $gamess_basis_keys
basename = File.basename(fname, ".*")
keys = []
+ descname = nil
File.open(fname, "r") { |fp|
while (s = fp.gets)
+ if s =~ /^\s*!\s*/ && descname == nil
+ # Get the descriptive name from the first comment line
+ s = Regexp.last_match.post_match
+ if s =~ / EMSL/
+ descname = Regexp.last_match.pre_match
+ else
+ descname = (s.split)[0]
+ end
+ $gamess_basis_desc[basename] = descname
+ next
+ end
ss, bas = (s.split)[0..1] # Tokens delimited by whitespaces
next if ss == nil || ss == ""
if ss == "$ECP"
end
end
}
+ unless $gamess_basis_keys.include?(basename)
+ $gamess_basis_keys.push(basename)
+ end
end
def export_gamess(fname, hash)
end
# Descriptive text and internal string for popup menus
- bset_desc = ["PM3", "STO-3G", "3-21G", "6-31G", "6-31G(d)", "6-31G(d,p)", "6-311G", "6-311G(d,p)", "LanL2DZ"]
- bset_internal = ["PM3", "STO3G", "321G", "631G", "631Gd", "631Gdp", "6311G", "6311Gdp", "LanL2DZ"]
+# bset_desc = ["PM3", "STO-3G", "3-21G", "6-31G", "6-31G(d)", "6-31G(d,p)", "6-311G", "6-311G(d,p)", "LanL2DZ"]
+# bset_internal = ["PM3", "STO3G", "321G", "631G", "631Gd", "631Gdp", "6311G", "6311Gdp", "LanL2DZ"]
+ bset_desc = $gamess_basis_keys.map { |key| $gamess_basis_desc[key] }
dft_desc = ["B3LYP"]
dft_internal = ["B3LYP"]
"secondary_basis"=>8, "esp"=>0}
hash = Dialog.run("GAMESS Export") {
+ def load_basis_set_sub(item)
+ fname = Dialog.open_panel("Select a file containing GAMESS basis set:")
+ if fname
+ Molecule.read_gamess_basis_sets(fname)
+ bset_desc_new = $gamess_basis_keys.map { |key| $gamess_basis_desc[key] }
+ sel1 = attr("basis", :value)
+ sel2 = attr("secondary_basis", :value)
+ set_attr("basis", :subitems=>bset_desc_new)
+ set_attr("basis", :value=>sel1)
+ set_attr("secondary_basis", :subitems=>bset_desc_new)
+ set_attr("secondary_basis", :value=>sel2)
+ end
+ end
layout(4,
item(:text, :title=>"SCF type"),
item(:popup, :subitems=>["RHF", "ROHF", "UHF"], :tag=>"scftype"),
item(:text, :title=>"Basis set"),
item(:popup, :subitems=>bset_desc, :tag=>"basis"),
- -1, -1,
+ -1,
+ -1,
+ item(:button, :title=>"Load Basis Set...", :action=>:load_basis_set_sub),
+ -1, -1, -1,
+
item(:checkbox, :title=>"Use secondary basis set", :tag=>"use_secondary_basis",
:action=>proc { |it|
flag = (it[:value] != 0)
}
if hash[:status] == 0
# Specify basis by internal keys
- hash["basis"] = bset_internal[hash["basis"]]
- hash["secondary_basis"] = bset_internal[hash["secondary_basis"]]
+ hash["basis"] = $gamess_basis_keys[hash["basis"]]
+ hash["secondary_basis"] = $gamess_basis_keys[hash["secondary_basis"]]
hash["dfttype"] = dft_internal[hash["dfttype"]]
basename = (self.path ? File.basename(self.path, ".*") : self.name)
fname = Dialog.save_panel("GAMESS input file name", self.dir, basename + ".inp", "GAMESS input file (*.inp)|*.inp|All files|*.*")
end
-Molecule.read_gamess_basis_sets("LanL2DZ.txt")
-Molecule.read_gamess_basis_sets("631Gd.txt")
-Molecule.read_gamess_basis_sets("631Gdp.txt")
-Molecule.read_gamess_basis_sets("6311Gdp.txt")
-$gamess_basis["PM3"] = " PM3 0\n"
-$gamess_basis["STO3G"] = " STO 3\n"
-$gamess_basis["321G"] = " N21 3\n"
-$gamess_basis["631G"] = " N31 6\n"
+$gamess_basis = {
+ "PM3" => " PM3 0\n",
+ "STO3G" => " STO 3\n",
+ "321G" => " N21 3\n",
+ "631G" => " N31 6\n" }
+$gamess_basis_desc = {
+ "PM3" => "PM3",
+ "STO3G" => "STO-3G",
+ "321G" => "3-21G",
+ "631G" => "6-31G" }
+$gamess_basis_keys = ["PM3", "STO3G", "321G", "631G"]
+
+["631Gd", "631Gdp", "631+Gd", "631++Gdp", "6311Gdp", "6311+Gd", "6311++Gdp", "6311++G2d2p", "6311++G3df3pd", "LanL2DZ"].each { |n|
+ Molecule.read_gamess_basis_sets("basis_sets/#{n}.txt")
+}
OSDN Git Service
