Effective core potential (ECP): for atoms or for elements?

From NWChem

Viewed 1452 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 2
Hello Admins,

I have a Copper dimer, and I want to use ECP for one atom (to replace 10 core electrons) and all-electron basis for the other one.
So I tagged the two coppers as "Cu1" and "Cu2" as follows. However, it turned out that nwchem 6.5 replaced 10 electrons for both coppers, and I obtained only 38 electrons (expected 29+19=48). It seems that the program applied the ECP for all atoms of the same element, though different tags are used.

Is there any workaround to treat these atoms differently? Thanks.


Cu1    0.0 0.0 0.0
Cu2 0.0 0.0 2.0
symmetry C1

Cu2 library Cu "Stuttgart RSC 1997 ECP"

basis "ao basis" spherical PRINT
Cu1 library Cu "Def2-TZVP" 
Cu2 library Cu "Stuttgart RSC 1997 ECP"

xc b3lyp
print "final vectors analysis"
task dft


         No. of atoms     :     2
No. of electrons : 38
Alpha electrons : 19
Beta electrons : 19

I had tried to explicitly set ECP also for "Cu1" and set all coefficients as zero, but failed with

  int_ecp_build_ecp_ptrs:too many coefficients                 911

PS. 2
I had also tried to treat "Cu1" as a ghost atom with charge and mass specified. It worked ok for the SCF task. But when I turned to call DFT task, I met with the error
  forrtl: severe (174): SIGSEGV, segmentation fault occurred
Edited On 3:15:49 AM PST - Thu, Feb 11th 2016 by Hua

Forum >> NWChem's corner >> General Topics

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC