[molpro-user] How to core electron

[yangchuanlu]

Dear all,
       I calculate the potential energy curve of KBe. I used all-electron basis sets for the both atoms. I used core 4,1,1,0 to frozen the 1s22s22p6  of  K and 1s2 of Be electrons. However, the reviewer believes that the 1s2 of Be should not be frozen as small-core approximation. How can I release 1s2 of Be but still core 1s22s22p6  of  K? Any idea are welcome! Thanks in advance!    




Chuan-Lu 
2013-06-15
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