Subject: density functional "PBE"

From: Denny <[email-masked]>
Date: Sun, 21 Oct 2001 16:16:6 +0800

Hi every friend,

Does someone know how to use "PBE" function of Density Functional Theory with Gausian 98 A7 for linux? In the programmer's 
reference book we can find IOP(5/42=100 or 1000) point to PBE functional--Perdew,Burke and Ernzerhof. Moreover G98 A7 can 
support the keyword "PBEPBE". However if we use it g98 can't go on and report that "PBE functional can't be available". I 
know g98 A10/11 now can support PBE function. But I want to know if we can think a method to use PBE function in Gaussian 98 
A7? Is PBE function really realized in A7?

Thanks a lot!

Best Regards,
Denny Chen

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* Denny Chen		   *
* Center for Astrophysics  *
* Tsinghua University	   *
* Beijing, P.R.China       *
* 8610-62792126(phone)     *
* 8610-62792125(fax)       *
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Email:[email-masked]