Posted by Wenli Zou on June 07, 2014 at 19:00:48:
In Reply to: About natural bond order analysis posted by Hui Chen on November 15, 2009 at 12:33:15:
Hello,
It's possible now by using the latest version of Molden2AIM if you have the Molden file generated by Molcas.
http://people.smu.edu/wzou/program/index.html
In addition, you need the NBO program which is not free but inexpensive.
http://nbo6.chem.wisc.edu/
The free version NBO3.0 also works if there are no g-functions.
http://www.ccl.net/pub/chemistry/software/SOURCES/FORTRAN/nbo/index.shtml
Best regards,
Wenli
: Dear Molcas Developers and users,
: I am trying to do natural bond order analysis with Molcas 7.2 program. However, I find that only when
: ANO basis sets are used then could natural bond order analysis be done. So could anyone tell me if it is possible to do natural bond order analysis also with
: basis sets like cc-pvXZ series?