[CP2K:6073] GTH basis set generation for lanthanide ions-cp2k

S Ling lingsa... at gmail.com
Wed Feb 11 12:59:18 CET 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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