[molpro-user] Spin -Orbit splitting by Stuttgart ECP reg
kipeters at wsu.edu
Wed Jul 10 09:01:34 BST 2013
As you might notice from your input below, the PP inputs you've chosen below do not include any spin-orbit potentials (the basis sets are also much too small since they do not include any polarization functions at all). So a value of 0 is quite reasonable :^) I am not sure if SO parameters are available for these elements. You might check the original references.
On Jul 10, 2013, at 6:34 AM, Arpita Ghosh <arpitasoc12 at gmail.com<mailto:arpitasoc12 at gmail.com>> wrote:
Dear Molpro users and developers
I am calculating spin-orbit splitting in a double Pi state of carbon monoxide cation using molpro2010.1.
Here is my input to calculate the splitting using a basis set.
o 1 1.31}
I am getting a splitting of 114 cm-1 for the doublet pi.
Now I want to get the splitting by using effective core potentials(ecp2mwb) of Stuttgart group on both carbon and oxygen. Below is my input.
***,spin-orbit coupling using ecp
! Q=4., MEFIT, WB, Ref 17.
! (4s4p)/[2s2p]-Basissatz fuer PP. von Ref 17.
! (4s5p)/[2s3p]-Basissatz fuer PP. von Ref 17.
o 1 1.31}
In this calculation I am getting 0 cm-1 splitting. Can you please help me to get the same splitting as the previous input.
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