[molpro-user] Spin -Orbit splitting by Stuttgart ECP reg
zorkzou at yahoo.com.cn
Wed Jul 10 13:30:14 BST 2013
There is no SOC-ECP basis set of C and O in the basis set library. You have to provide them manually.
The cc-pVnZ-PP basis functions of C and O can be found in
where the SOC-ECP was given here
The SOC-ECP data in "Download for use in GAUSSIAN and COLUMBUS packages" have to be used. For reasons see the last paragraph in
From: Arpita Ghosh <arpitasoc12 at gmail.com>
To: molpro-user at molpro.net
Sent: Tuesday, July 9, 2013 11:34 PM
Subject: [molpro-user] Spin -Orbit splitting by Stuttgart ECP reg
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.
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
! (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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