[molpro-user] Natural Transition Orbital in Molpro
gxaaas at gmail.com
Sat Feb 21 12:47:58 GMT 2015
I'm a newbie to Molpro.
I want to use Molpro to calculate the natural transition orbitals(NTOs).
Could I ask if this functionality is available in Molpro?
I have checked the manual and just found the natural orbitals could be obtained by Molpro. It seems that this type of natural orbitals are not the NTOs.
Could anybody suggest this point? Thanks.
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