[CP2K-user] Where to get Quickstep format for 6-31+G** basis set?
Thalia Carstens
thl.... at gmail.com
Fri Jan 18 10:22:09 UTC 2019
Hi there
I'm new to CP2K, and I am struggling with the formatting of my basis set
file. I want to use the 6-31+G** basis set on my system, and I have visited
the Basis Set Exchange to get the parameters for my atoms but the site
cannot provide me with the correct formatting and as such my calculations
are failing.
I have read online that it is "easy" to convert the files to Quickstep
format once they are in Gaussian format but I don't know where/how. Is
there maybe a site where I can find the parameters for H/C/N for this basis
set in the correct format?
Advice would be helpful :)
Thanks!!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190118/471ef1f0/attachment.htm>
-------------- next part --------------
H 6-31+G(d,p)
H S
18.7311370 0.03349460
2.8253937 0.23472695
0.6401217 0.81375733
H S
0.1612778 1.0000000
H P
1.1000000 1.0000000
C 6-31+G(d,p)
C S
3047.5249000 0.0018347
457.3695100 0.0140373
103.9486900 0.0688426
29.2101550 0.2321844
9.2866630 0.4679413
3.1639270 0.3623120
C SP
7.8682724 -0.1193324 0.0689991
1.8812885 -0.1608542 0.3164240
0.5442493 1.1434564 0.7443083
C SP
0.1687144 1.0000000 1.0000000
C SP
0.0438000 1.0000000 1.0000000
C D
0.8000000 1.0000000
N 6-31+G(d,p)
N S
4173.5110000 0.0018348
627.4579000 0.0139950
142.9021000 0.0685870
40.2343300 0.2322410
12.8202100 0.4690700
4.3904370 0.3604550
N SP
11.6263580 -0.1149610 0.0675800
2.7162800 -0.1691180 0.3239070
0.7722180 1.1458520 0.7408950
N SP
0.2120313 1.0000000 1.0000000
N SP
0.0639000 1.0000000 1.0000000
N D
0.8000000 1.0000000
More information about the CP2K-user
mailing list