[molpro-user] proper input for use of pbe0x only

[Andrew May]

For the release version I think what you require is:

ks,pbex;exchange,0.25;factor,0.75

The syntax for the current development version is:

{ks,pbex,exfac=0.25,dftfac=[0.75]}

-- 
Andy


>>> Garold Murdachaew <murda at sissa.it> 23/01/06 4:55 PM >>>
I am wondering if someone could tell me the proper input for using the 
exchange part only of pbe0 within molpro,
0.75*pbex + 0.25*(exact exchange)?  Guided by the manual I have tried 
variants on, e.g.:

 	exchange,0.25
 	df=[pbex]
 	dftfac=[0.75]
 	ks

but this did not work because apparently the variable dftfac can not be 
set by the user.

Thanks in advance for your advice!

--Garold Murdachaew