$basis
*
k ecp-18 dz.mod hay & wadt
# derived from JCP 82, 270-298 (1985)
# optimized for K2Cl
# C.Ochsenfeld and R.Ahlrichs, Ber.Bunsenges.Phys.Chem. 98, 34 (1994)
# SCF(2S) total energy is -.14424751675 a.u.
# k (3s2p) / [2s2p] {21/11}
*
2 s
.20352906248 -.66072072328
.64866280694E-01 .37337099709
1 s
.21011505139E-01 1.0000000000
1 p
.20184528395 1.0000000000
1 p
.29307700121E-01 1.0000000000
*
cl ecp-10 dz.mod hay & wadt
# derived from JCP 82, 270-298 (1985)
# optimized for K2Cl
# C.Ochsenfeld and R.Ahlrichs, Ber.Bunsenges.Phys.Chem. 98, 34 (1994)
# SCF(2P) total energy is -14.685898112 a.u.
# cl (4s4p1d) / [2s2p1d] {31/31/1}
*
3 s
1.9664880283 -.38558415252
.95909054690 .31267720181
.31406742252 .72058116599
1 s
.10005437872 1.0000000000
3 p
5.7224372658 -.39646493153E-01
.73292219680 .40822251484
.27208478097 .50874582211
1 p
.10233273376 1.0000000000
1 d
.17006893967 1.0000000000
*
$ecp
# W.R.Wadt and P.J.Hay, J.Chem.Phys.82, 270-298 (1985)
# not modified
*
k ecp-18
*
ncore = 18 lmax = 2
# coefficient r^n exponent
d
-18.0000000 1 107.3810865
-63.7625207 2 19.9413498
-15.6426437 2 4.2697333
-5.0502393 2 1.0926291
-.8055766 2 .3594045
s-d
3.0000000 0 27.1076482
22.9220976 1 10.9915385
32.8399986 2 3.1237645
15.5672939 2 1.7372696
5.2099815 2 .4999159
p-d
5.0000000 0 6.6617383
14.0261987 1 2.1231073
8.4093418 2 .8214406
-4.3049715 2 .4472918
5.0151840 2 .3568265
*
cl ecp-10
*
ncore = 10 lmax = 2
# coefficient r^n exponent
d
-10.0000000 1 94.8130000
-66.2729170 2 165.6440000
-28.9685950 2 30.8317000
-12.8663370 2 10.5841000
-1.7102170 2 3.7704000
s-d
3.0000000 0 128.8391000
12.8528510 1 120.3786000
275.6723980 2 63.5622000
115.6777120 2 18.0695000
35.0606090 2 3.8142000
p-d
5.0000000 0 216.5263000
7.4794860 1 46.5723000
613.0320000 2 147.4685000
280.8006850 2 48.9869000
107.8788240 2 13.2096000
15.3439560 2 3.1831000
*
$end
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