Questions tagged [orbitals]

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15
votes
2answers
43 views

What is the difference between orbital localisation and NBO?

I am new to computational chemistry, I have used mainly GAMESS and Orca. In GAMESS, there are orbital localisation schemes like Pipek-Mezey, Ruedenberg-Edminston, etc. which generate orbitals that ...
10
votes
1answer
137 views

How to interpret molden AO/MO coefficients?

A simple calculation with Molpro 2012 on H2 molecule in cc-pvtz basis produces a molden file with 28 molecular orbitals. Each MO is defined with 30 AO/MO coefficient, but the number of symmetric AOs ...
11
votes
5answers
519 views

Plotting of natural bond orbitals (NBOs)

Which quantum chemistry programs can compute natural bond orbitals (NBOs)? Which visualisation tools can I use subsequently to plot pictures of the NBOs?