From NWChem
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| 12:36:48 PM PST - Thu, Mar 1st 2012 |
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Dear developers,
is there documentation for the "set mixang" option? Which value of this option is appropriate (for example to obtain BS singlet)?
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
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| 7:41:58 AM PST - Fri, Mar 2nd 2012 |
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Hi,
Check the following uploads for examples:
1) Using the "mixang" directive
http://www.nwchem-sw.org/images/O3_singl.nw
2) Using the fragment guess option
http://www.nwchem-sw.org/images/O3_af.nw
Best regards,
-Niri
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