From NWChem
Viewed 200 times, With a total of 1 Posts
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| 4:10:17 PM - Fri, Jan 6th 2012 |
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Hi,
Il am trying to run a DFT calculation using both one of Pople's basis sets and the LANL2DZ ECP, which are respectively defined with cartesian and spherical-harmonics angular functions. First, I did not specify the "SPHERICAL" keyword in the basis block and the calculation ended successfully but I got the following warning :
- WARNING Zero Coefficient **** on atom "Au"
angular momentum value: 0 standard basis set name: "lanl2dz ecp"
And the calculation did use 6 d orbitals. Should I ignore this warning? Is the "SPHERICAL" keyword essential when using LANL2DZ? Since the Pople's basis is only used for hydrogen and carbons atom without any d orbital, would it be better to set "SPHERICAL"? Would that affect at all the basis on those atoms?
Thank you,
Chloe
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 2
Posts 279
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| 6:34:39 PM - Fri, Jan 6th 2012 |
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Hi Cloe,
Yes you can ignore this warning. It mainly provides a sanity check for people that manually input basis sets.
The choice of spherical vs cartesian basis sets is pretty much a personal choice. Generally, the spherical basis set ends up having less linear dependency issues.
Bert
Quote: Jan 6th 4:10 pmHi,
Il am trying to run a DFT calculation using both one of Pople's basis sets and the LANL2DZ ECP, which are respectively defined with cartesian and spherical-harmonics angular functions. First, I did not specify the "SPHERICAL" keyword in the basis block and the calculation ended successfully but I got the following warning :
- WARNING Zero Coefficient **** on atom "Au"
angular momentum value: 0 standard basis set name: "lanl2dz ecp"
And the calculation did use 6 d orbitals. Should I ignore this warning? Is the "SPHERICAL" keyword essential when using LANL2DZ? Since the Pople's basis is only used for hydrogen and carbons atom without any d orbital, would it be better to set "SPHERICAL"? Would that affect at all the basis on those atoms?
Thank you,
Chloe |
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