[molpro-user] Tungsten energy using ECP1

Li, Jun Jun.Li at pnl.gov
Thu Sep 15 16:50:50 BST 2005


You need to make sure that you are calculating the correct atomic term.
Here the ground term is 5^D for d^4s^2 and you will need to use symmetry
to control the occupied electron configuration.

Jun Li, PhD, Senior Research Scientist II
MS K8-91, P.O. Box 999, 3335 Q Avenue
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, Washington 99352
Tel:  (509)376-4354 (O)
Fax: (509)376-0420 (O)
E-mail: jun.li at pnl.gov
Web: http://emslbios.pnl.gov/id/li_j

-----Original Message-----
From: owner-molpro-user at molpro.chem.cf.ac.uk
[mailto:owner-molpro-user at molpro.chem.cf.ac.uk] On Behalf Of Amit Raj
Sent: Thursday, September 15, 2005 2:48 AM
To: molpro-user at molpro.net
Subject: [molpro-user] Tungsten energy using ECP1

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
! ECP1 has core = [Xe core + 4f14] 5d2 6s2


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