[molpro-user] sapt

mahesh kumar maheshr08 at yahoo.com
Tue Mar 9 15:07:32 GMT 2010


Dear molpro users,
  I am trying DF-DFT-SAPT for complex containing alkali and alkaline earth metals.
 But I am got the following error. Can someone kindly tell me why I am encountering this error at the when using DF-DFT-SAPT level?
 Thanks in advance
 
Cannot find
default basis AVTZ for atom Li
 Type=FIT
 Context=JKFIT
 
 Please specify a default basis or define basis
sets for all atoms!


      Your Mail works best with the New Yahoo Optimized IE8. Get it NOW! http://downloads.yahoo.com/in/internetexplorer/



More information about the Molpro-user mailing list