[CP2K:6073] GTH basis set generation for lanthanide ions-cp2k
S Ling
lingsa... at gmail.com
Wed Feb 11 11:59:18 UTC 2015
Sorry, it's my fault. Please see below the basis set which I have produced
for La.
I am afraid I have only got DZVP-MOLOPT-SR-GTH basis set for La.
SL
La DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11
1
2 0 3 7 3 2 2 1
2.61043358 0.35199091 0.10272260 -0.06808113 -0.15151046
0.13381188 0.07768261 -0.04502434 0.56108153
1.97548354 -0.60467225 -0.25822195 0.15310013 0.39322808
-0.41126147 -0.24128689 0.08813749 -0.67966568
1.37683237 -0.12976539 0.21539666 0.05799973 -0.18082295
0.15710279 0.17606169 -0.16037691 0.42347127
0.50317401 0.38709867 -0.03637620 -0.61681449 0.01304460
0.76568902 0.24859282 0.69197494 0.07320467
0.21379586 0.29290169 -0.25270638 -0.06902891 -0.40402320
0.24356893 0.69804651 0.32599357 0.19414921
0.08361942 0.48342794 0.12965143 0.75484782 -0.67849916
-0.31853420 0.56934571 -0.49399811 0.02544931
0.03181016 -0.15586999 0.89128029 -0.11636537 -0.40737349
-0.20299666 0.17755680 -0.36789751 0.01461982
On Wednesday, February 11, 2015 at 6:24:27 AM UTC, Rizwan Nabi wrote:
>
> Thank you sir for your kind reply but unfortunately I did not get any
> attachment you were talking about.
> I need GTH_BASIS_SET for all lanthenide metals (lanthenide series) i.e
> from La to Lu if possible.
> looking forward for your response sir.
> On Wednesday, February 11, 2015 at 12:20:39 AM UTC+5:30,
>
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