Dear All,
I tried to calculate the magnetic shielding constant of 195Pt in [PtCl6]2-, using ZORA in NWChem6.6
(RAM of my PC is 8 GB, 64 bit Windows 10). The input file is shown below. 35.4 minutes after the start,
the following message appeared in the PC display.
Commencing ZORA Property Calculations
-----------------------------------------------------
Grid integrated density: 180.000000522584
Requested integration accuracy: 0.10E-06
This job did not go forward from this stage (i.e. nothing changed for 18 hours), although the CPU was running.
Please let me know what causes this to happen.
Thank you for advance.
The input file:
ECHO
START
TITLE "[PtCl6]-2"
CHARGE -2
DFT
XC pbe0
direct
ITERATIONS 150
END
BASIS SPHERICAL
Pt library sarc-zora
Cl library 6-31G*
END
memory 500 mb
RELATIVISTIC
ZORA
CLIGHT 137.0359895
END
PROPERTY
MULLIKEN
DIPOLE
SHIELDING 2 1 2
END
GEOMETRY
symmetry Oh
Pt 0.0000 0.00000 0.0000
Cl 2.3300 0.00000 0.0000
END
TASK DFT energy
TASK DFT property
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