[molpro-user] viewing homo orbitals in Molpro

Grant Hill jghill at wsu.edu
Sat Feb 14 01:14:08 GMT 2009


How are you running your DFT calculations and with which version of  
Molpro? In my, admittedly very quick, test the orbital energies are  
automatically printed after the RKS-SCF. Without further information I  
would point you in the direction of the print options:



On 12 Feb 2009, at 18:20, aditya chhikara wrote:

> Hello,
> What input do you have to specify such that the HOMO energy is  
> printed in the output file of a DFT calculation?
> thanks,
> Adi
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