[molpro-user] A letter from Chinese student

wu150677 at yahoo.com wu150677 at yahoo.com
Tue May 31 14:32:41 CEST 2016

Dear professor,  
I'm a master student from Wu Han university in China.I'm sorry to disturb you.  
I'm using  DFT-SAPT from the molpro package to analyze the compositions of BEs,but I can't always get the correct results,I have problems to consult you.First,I got the HOMO energy about Ne and Ar at  PBE0 method that isn't same as morplo manu',I don't know how did you get it. 
Second ,I optimised the geometry about (H2O)2 dimer from 35.7.2 ,molpro manu,then analyzed the composition of the  BEs in DFT-SAPT. However,optimised geometry have more large absolute value of energys than unoptimised.I don't understand the reason of  the result. 
I'm eager to expect your reply.Thank you very much in advance.
Best regards,Wu Tian. 

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