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added H-Ar 6-311++G(3df,2pd)-like basis sets for QS GTH-BLYP

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Joost VandeVondele 2003-12-27 14:06:12 +00:00
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tests/QS/BASIS_SET
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@ -3651,3 +3651,369 @@ Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE
0.1088000000 1.0000000000
#
################################################################################
#
# QS basis sets using as a guidance the results returned by
# http://www.emsl.pnl.gov/forms/basisform.html
# for BASIS="6-311++G(3df,3pd)"
# (i.e. a pretty good gaussian basis set)
# only polarisation / diffuse exponents are taken from this set
# since we use pseudos I took the basis sets optimized for the pseudos splitting of to TZV
# for the base part
# as they're not really family basis sets, they are not optimal for performance with QS
# TZVDD3DF3PD-GTH-BLYP
# triple zeta for the valence, difuse/difuse (i.e. ++) , 3 d 1 f / 3d 1p, optimized for GTH-BLYP pseudo
#
#
#Elements References
#-------- ----------
#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
# J. Chem. Phys. 72, 650 (1980)
#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
# J. Chem. Phys. 107, 5016 (1997).
#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
# 103, 1878 (1995)
#Elements References
#-------- ----------
#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
#Elements Reference
#-------- ----------
#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
# (1983).
#
H TZVDD3DF3PD-GTH-BLYP
6
1 0 0 4 3
8.5926819670 -0.0253743372 0.0000000000 0.0
1.8741624886 -0.1423057735 0.0000000000 0.0
0.5105244224 -0.2688793627 0.0000000000 1.0
0.1671584984 -0.6811381593 1.0000000000 0.0
2 1 1 1 1
3.0000 1.0
2 1 1 1 1
0.7500 1.0
2 1 1 1 1
0.1875 1.0
3 2 2 1 1
1.0000 1.0
1 0 0 1 1
0.0360 1.0
#
He TZVDD3DF3PD-GTH-BLYP
5
1 0 0 4 3
11.1193917922 -0.0770450237 0.0000000000 0.0
2.7858130727 -0.2506337219 0.0000000000 0.0
0.7622149528 -0.4810430873 0.0000000000 1.0
0.2069465438 -0.3647148361 1.0000000000 0.0
2 1 1 1 1
3.0000 1.0
2 1 1 1 1
0.7500 1.0
2 1 1 1 1
0.1875 1.0
3 2 2 1 1
2.0000 1.0
#
Li TZVDD3DF3PD-GTH-BLYP
6
2 0 1 6 5 3
9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0 0.0 0.0 0.0 0.0
4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0 0.0 0.0 0.0 0.0
1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0 0.0 0.0 0.0 0.0
0.5085373954 0.2629872002 -0.0961377531 0.0000000000 0.0 1.0 0.0 0.0 1.0
0.0767907273 0.0115877019 0.5683374551 0.0000000000 1.0 0.0 0.0 1.0 0.0
0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0 0.0 1.0 0.0 0.0
3 2 2 1 1
0.8000 1.0
3 2 2 1 1
0.2000 1.0
3 2 2 1 1
0.0500 1.0
4 3 3 1 1
0.1500 1.0
2 0 1 1 1 1
0.0074 1.0 1.0
#
Be TZVDD3DF3PD-GTH-BLYP
6
1 0 1 6 5 3
16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0 0.0 0.0 0.0 0.0
8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0 0.0 0.0 0.0 0.0
2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0 0.0 0.0 0.0 0.0
1.0279668171 0.2665960365 -0.0996495616 0.0000000000 0.0 1.0 0.0 0.0 1.0
0.1816198908 0.0129440911 0.5661714027 0.0000000000 1.0 0.0 0.0 1.0 0.0
0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0 0.0 1.0 0.0 0.0
3 2 2 1 1
1.02000 1.0
3 2 2 1 1
0.25500 1.0
3 2 2 1 1
0.06375 1.0
4 3 3 1 1
0.26000 1.0
2 0 1 1 1 1
0.0207 1.0 1.0
#
B TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
2.8461657736 0.1478743320 0.0000000000 0.0 -0.0780482479 0.0000000000 0.0
0.8351785230 -0.0200254137 0.0000000000 0.0 -0.2557970914 0.0000000000 0.0
0.2702560177 -0.6820892853 0.0000000000 1.0 -0.4542195946 0.0000000000 1.0
0.0805636848 -0.4080927351 1.0000000000 0.0 -0.4455266641 1.0000000000 0.0
3 2 2 1 1
1.60400 1.0
3 2 2 1 1
0.40100 1.0
3 2 2 1 1
0.10025 1.0
4 3 3 1 1
0.50000 1.0
2 0 1 1 1 1
0.03150 1.0 1.0
#
C TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
4.3451975957 0.1511172750 0.0000000000 0.0 -0.0883417890 0.0000000000 0.0
1.2765552224 -0.0330272512 0.0000000000 0.0 -0.2797032766 0.0000000000 0.0
0.4047139801 -0.6994401873 0.0000000000 1.0 -0.4686400677 0.0000000000 1.0
0.1166096360 -0.3842706677 1.0000000000 0.0 -0.4085514115 1.0000000000 0.0
3 2 2 1 1
2.50400 1.0
3 2 2 1 1
0.62600 1.0
3 2 2 1 1
0.15650 1.0
4 3 3 1 1
0.80000 1.0
2 0 1 1 1 1
0.04380 1.0 1.0
#
N TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
6.1514293421 0.1529382304 0.0000000000 0.0 -0.0952593918 0.0000000000 0.0
1.8080207176 -0.0415737876 0.0000000000 0.0 -0.2946953365 0.0000000000 0.0
0.5656159036 -0.7060780663 0.0000000000 1.0 -0.4740427661 0.0000000000 1.0
0.1593207770 -0.3734107042 1.0000000000 0.0 -0.3884930037 1.0000000000 0.0
3 2 2 1 1
3.65200 1.0
3 2 2 1 1
0.91300 1.0
3 2 2 1 1
0.22825 1.0
4 3 3 1 1
1.00000 1.0
2 0 1 1 1 1
0.06390 1.0 1.0
#
O TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
8.2783332000 0.1537128043 0.0000000000 0.0 -0.1000437084 0.0000000000 0.0
2.4319182697 -0.0468575728 0.0000000000 0.0 -0.3046718654 0.0000000000 0.0
0.7530401707 -0.7092306221 0.0000000000 1.0 -0.4764866041 0.0000000000 1.0
0.2084649705 -0.3678036990 1.0000000000 0.0 -0.3764915728 1.0000000000 0.0
3 2 2 1 1
5.16000 1.0
3 2 2 1 1
1.29200 1.0
3 2 2 1 1
0.33250 1.0
4 3 3 1 1
1.40000 1.0
2 0 1 1 1 1
0.08450 1.0 1.0
#
F TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
10.7284760684 0.1539953252 0.0000000000 0.0 -0.1034591141 0.0000000000 0.0
3.1496622427 -0.0503062083 0.0000000000 0.0 -0.3116781877 0.0000000000 0.0
0.9671794608 -0.7107682323 0.0000000000 1.0 -0.4776960745 0.0000000000 1.0
0.2640315133 -0.3648266470 1.0000000000 0.0 -0.3688578623 1.0000000000 0.0
3 2 2 1 1
7.00000 1.0
3 2 2 1 1
1.75000 1.0
3 2 2 1 1
0.43750 1.0
4 3 3 1 1
1.85000 1.0
2 0 1 1 1 1
0.10760 1.0 1.0
#
Ne TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
13.5711021582 0.1528118547 0.0000000000 0.0 -0.1055093745 0.0000000000 0.0
3.9754062896 -0.0499228626 0.0000000000 0.0 -0.3161557844 0.0000000000 0.0
1.2121681091 -0.7116163527 0.0000000000 1.0 -0.4784388183 0.0000000000 1.0
0.3268420958 -0.3647465749 1.0000000000 0.0 -0.3648062165 1.0000000000 0.0
3 2 2 1 1
9.21600 1.0
3 2 2 1 1
2.30400 1.0
3 2 2 1 1
0.57600 1.0
4 3 3 1 1
2.50000 1.0
2 0 1 1 1 1
0.13000 1.0 1.0
#
Na TZVDD3DF3PD-GTH-BLYP
6
2 0 1 6 5 5
24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0 0.0 0.0412394777 0.0000000000 0.0000000000 0.0 0.0
9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.0 0.0 0.1340487332 0.0000000000 0.0000000000 0.0 0.0
3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.0 0.0 0.3537211057 0.0000000000 0.0000000000 0.0 1.0
1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.0 1.0 0.4486246648 0.0000000000 0.0000000000 1.0 0.0
0.4165172455 0.2885738064 -0.0972810085 0.0000000000 1.0 0.0 0.2617452725 1.0000000000 0.0000000000 0.0 0.0
0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0 0.0 0.0111532456 0.0000000000 1.0000000000 0.0 0.0
3 2 2 1 1
0.70000 1.0
3 2 2 1 1
0.17500 1.0
3 2 2 1 1
0.04375 1.0
4 3 3 1 1
0.15000 1.0
2 0 1 1 1 1
0.00760 1.0 1.0
#
Mg TZVDD3DF3PD-GTH-BLYP
6
2 0 1 6 5 5
26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0 0.0 0.0574690984 0.0000000000 0.0000000000 0.0 0.0
10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.0 0.0 0.1834886260 0.0000000000 0.0000000000 0.0 0.0
4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.0 0.0 0.3728084155 0.0000000000 0.0000000000 1.0 0.0
1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.0 1.0 0.4211046995 0.0000000000 0.0000000000 0.0 1.0
0.5301398986 0.2463411075 -0.0573174800 0.0000000000 1.0 0.0 0.1968486915 1.0000000000 0.0000000000 0.0 0.0
0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0 0.0 0.0067129918 0.0000000000 1.0000000000 0.0 0.0
3 2 2 1 1
0.70000 1.0
3 2 2 1 1
0.17500 1.0
3 2 2 1 1
0.04375 1.0
4 3 3 1 1
0.20000 1.0
2 0 1 1 1 1
0.01460 1.0 1.0
#
Al TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
0.9040202750 0.2819459889 0.0000000000 0.0 0.0202901873 0.0000000000 0.0
0.2716888904 -0.3565936829 0.0000000000 0.0 -0.2865844984 0.0000000000 0.0
0.1038208154 -0.7126726101 0.0000000000 1.0 -0.4993035494 0.0000000000 1.0
0.0361219503 -0.1315446458 1.0000000000 0.0 -0.3664719249 1.0000000000 0.0
3 2 2 1 1
1.30000 1.0
3 2 2 1 1
0.32500 1.0
3 2 2 1 1
0.08125 1.0
4 3 3 1 1
0.25000 1.0
2 0 1 1 1 1
0.03180 1.0 1.0
#
Si TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
1.1607523260 0.3347731757 0.0000000000 0.0 0.0434283150 0.0000000000 0.0
0.4367408478 -0.3093572718 0.0000000000 0.0 -0.2863246710 0.0000000000 0.0
0.1596639467 -0.7662114250 0.0000000000 1.0 -0.5309372647 0.0000000000 1.0
0.0542076476 -0.1654691868 1.0000000000 0.0 -0.3502990755 1.0000000000 0.0
3 2 2 1 1
1.80000 1.0
3 2 2 1 1
0.45000 1.0
3 2 2 1 1
0.11250 1.0
4 3 3 1 1
0.32000 1.0
2 0 1 1 1 1
0.03310 1.0 1.0
#
P TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
1.4438479448 0.3786128496 0.0000000000 0.0 0.0768556482 0.0000000000 0.0
0.6655205239 -0.2651542911 0.0000000000 0.0 -0.2851732159 0.0000000000 0.0
0.2306279229 -0.8037940077 0.0000000000 1.0 -0.5540528446 0.0000000000 1.0
0.0761045314 -0.2088239606 1.0000000000 0.0 -0.3549348725 1.0000000000 0.0
3 2 2 1 1
2.20000 1.0
3 2 2 1 1
0.55000 1.0
3 2 2 1 1
0.13750 1.0
4 3 3 1 1
0.45000 1.0
2 0 1 1 1 1
0.03480 1.0 1.0
#
S TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
1.7644177483 0.4114656852 0.0000000000 0.0 0.1207217819 0.0000000000 0.0
0.9717752574 -0.2250656540 0.0000000000 0.0 -0.2949379210 0.0000000000 0.0
0.3174012156 -0.8265244883 0.0000000000 1.0 -0.5702721181 0.0000000000 1.0
0.1021260036 -0.2549919207 1.0000000000 0.0 -0.3673119254 1.0000000000 0.0
3 2 2 1 1
2.60000 1.0
3 2 2 1 1
0.65000 1.0
3 2 2 1 1
0.16250 1.0
4 3 3 1 1
0.55000 1.0
2 0 1 1 1 1
0.04050 1.0 1.0
#
Cl TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
2.1331287798 0.4248059842 0.0000000000 0.0 0.1653685236 0.0000000000 0.0
1.3235903746 -0.1892927953 0.0000000000 0.0 -0.3177398987 0.0000000000 0.0
0.4137876064 -0.8368579090 0.0000000000 1.0 -0.5798040681 0.0000000000 1.0
0.1308257425 -0.2914138536 1.0000000000 0.0 -0.3759941633 1.0000000000 0.0
3 2 2 1 1
3.00000 1.0
3 2 2 1 1
0.75000 1.0
3 2 2 1 1
0.18750 1.0
4 3 3 1 1
0.70000 1.0
2 0 1 1 1 1
0.04830 1.0 1.0
#
Ar TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
2.5545614018 0.4141718172 0.0000000000 0.0 0.1900119384 0.0000000000 0.0
1.6618834559 -0.1513194180 0.0000000000 0.0 -0.3348991938 0.0000000000 0.0
0.5128881676 -0.8416116448 0.0000000000 1.0 -0.5845220689 0.0000000000 1.0
0.1605817921 -0.3128170499 1.0000000000 0.0 -0.3771344877 1.0000000000 0.0
3 2 2 1 1
3.40000 1.0
3 2 2 1 1
0.85000 1.0
3 2 2 1 1
0.21250 1.0
4 3 3 1 1
0.85000 1.0
2 0 1 1 1 1
0.06000 1.0 1.0