[molpro-user] Tungsten energy using ECP1

[Amit Raj Sharma]

Hi all,

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.
***, Tungsten
memory,8,m
gprint,basis,orbitals
geometry={NOSYM;W}
! ECP1 has core = [Xe core + 4f14] 5d2 6s2
basis=ecp1
hf
---

Regards
Amit