MO visualizations in ECCE

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Hello,
I've noticed strange thing. I have ecce output from some calculation (ecce_print). I could see molecular orbitals only for the first geometry, even if it was geometry optimization. When I examine the file I've found that only vectors from input geometry are stored.

Is it possible somehow to force nwchem to return the full information about each step of optimization in ecce file?

Best regards,
Karol Strutynski
Edited On 7:48:06 AM PST - Tue, Jan 11th 2011 by Strutynski.karol

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Karol,

This is currently not possible in ECCE.

Bert



Quote:Strutynski.karol Jan 11th 2:47 pm
Hello,
I've noticed strange thing. I have ecce output from some calculation (ecce_print). I could see molecular orbitals only for the first geometry, even if it was geometry optimization. When I examine the file I've found that only vectors from input geometry are stored.

Is it possible somehow to force nwchem to return the full information about each step of optimization in ecce file?

Best regards,
Karol Strutynski


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