Search found 2 matches
- Fri Jul 15, 2011 3:01 am
- Forum: Ground state
- Topic: Of DOS projected on localized molecular orbital
- Replies: 3
- Views: 3469
Re: Of DOS projected on localized molecular orbital
The projected DOS feature currently projects angular momentum components around atoms, not groups of atoms. It may be though that by combining these projections with plots of the wavefunctions for specific bands viewed at specific atoms, the information you're looking for will be clear-- Thanks for...
- Thu Jul 14, 2011 11:25 am
- Forum: Ground state
- Topic: Of DOS projected on localized molecular orbital
- Replies: 3
- Views: 3469
Of DOS projected on localized molecular orbital
Dear all:
I'm wondering if it's possible to calculate DOS projected on certain localized molecular orbital using ABINIT,
say,the sigma_g bonding orbital of H2 when it's adsorbed on Au(111) surface. Any comment is highly appreciated!
I'm wondering if it's possible to calculate DOS projected on certain localized molecular orbital using ABINIT,
say,the sigma_g bonding orbital of H2 when it's adsorbed on Au(111) surface. Any comment is highly appreciated!