[molpro-user] Tungsten energy using ECP1
Amit Raj Sharma
amis at ipp.mpg.de
Thu Sep 15 10:48:20 BST 2005
I am calculating the total energy for tungsten atom using ECP1 basis
set. In the paper by P.J.Hay the energy given for tungsten is -7.37870
Hartree and my calculations give me -7.03854787.
Can someone tell why is this difference coming. I tried RHF and UHF and
also NOSYM for no symmetry, still I do not get the desired result.
I am attaching the input file.
! ECP1 has core = [Xe core + 4f14] 5d2 6s2
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