[CP2K-user] Data-type problem of wavefunction in gaussian cube files
jade panda
jadepa... at gmail.com
Sat Jun 5 08:35:29 UTC 2021
Dear CP2K users,
I am a relatively new CP2K user and try to calculate the example in
official website (https://www.cp2k.org/howto:static_calculation) using
CP2K.8.1. By adding the PRINT-MO_CUBES section, I print the molecular
orbits wavefunction in *.cube file. I find that the wavefunction volumetric datas
are float numbers in it. But from the basis set form, the primitive
funciton includes spherical harmonics function, which is complex (because
of the exp(i*m*phi)). so what's the relationship between the true
wavefunction and it in cube file? Is it directly set the exp(i*m*phi) to 1
or other method?
I attach the the figures of few lines of *.cube file and primitive function
formula here. Thanks for any suggestions!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210605/5fe1a9eb/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: func.png
Type: image/png
Size: 28064 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210605/5fe1a9eb/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cube.png
Type: image/png
Size: 29022 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210605/5fe1a9eb/attachment-0001.png>
More information about the CP2K-user
mailing list