dipole moment analysis: NO and H-C-OH

dipole moment analysis: NO and H-C-OH

Postby jwkeller » Sun Aug 09, 2020 2:08 pm

The NBO7 manual indicates that a "residual nuclear charge" line will appear in the dipole moment analysis table for ionic species. However, this line also appears in the table for some (all?) suboctet neutral molecules such as NO and hydroxycarbene. Converting these to a related octet molecule, such as HNO and formaldehyde, removes the nuclear charge entry.
jwkeller
 
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