How to get molecular orbitals (eigenvectors)?
Posted: Mon Nov 09, 2009 9:56 am
Hellow,
Is there any way how to get molecular orbitals (eigenvectors) projected on real space grid (like .cube file or .xsf file) or any other way of visualisation (not using RWIGS PDOS , s,p,d projection is very biassed).
Probably it's nessasary to extract it from WAVECAR somehow, but how?
there is already similar question on the forum "Extracting wave functions" but no answer.
I know that KS eigenstates are not rigorous, but still are very usefull to uderstand small systems (molecules).
Is there any way how to get molecular orbitals (eigenvectors) projected on real space grid (like .cube file or .xsf file) or any other way of visualisation (not using RWIGS PDOS , s,p,d projection is very biassed).
Probably it's nessasary to extract it from WAVECAR somehow, but how?
there is already similar question on the forum "Extracting wave functions" but no answer.
I know that KS eigenstates are not rigorous, but still are very usefull to uderstand small systems (molecules).