[molpro-user] How to core electron
kipeters at wsu.edu
Sat Jun 15 16:42:58 BST 2013
I certainly agree with the referee but just as importantly you'll need to make sure your basis sets have functions included that are appropriate for correlating these outer core electrons (1s for Be as well as the 3s3p that you are evidently already correlating for K). To correlate the 1s of Be, what you'll need to do is take a look at the orbital energies in symmetry 1 from the preceding HF and determine which orbital is the 1s of Be. Then in your correlation step change your core directive to 3,1,1,0 and use the rotate directive to swap orbital 4.1 with whichever is the Be 1s orbital, e.g., rotate,2.1,4.1
On Jun 14, 2013, at 8:46 PM, yangchuanlu <yangchuanlu at 263.net<mailto:yangchuanlu at 263.net>> wrote:
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!
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