From owner-chemistry@ccl.net Sat Feb 12 10:17:00 2011
From: "xunlei ding dingxunlei .. gmail.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: B3LYP in Gaussian vs. Dalton
Message-Id: <-43938-110212042932-30599-m0zlEuFpBkvDHi426m//yA*server.ccl.net>
X-Original-From: xunlei ding <dingxunlei,+,gmail.com>
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Date: Sat, 12 Feb 2011 17:29:24 +0800
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Sent to CCL by: xunlei ding [dingxunlei!=!gmail.com]
I meet the same problem, i.e., how to choose the VWN5 local
correlation functional for B3LYP instead of VWN3 in Gaussian?

Can anybody help me?

Best regards,
Ding

2006/10/12 Mikkel Hansen mihan99(0)student.sdu.dk <owner-chemistry . ccl.net>:
> Sent to CCL by: "Mikkel  Hansen" [mihan99 ~~ student.sdu.dk]
> Hi,
>
> I am trying to reproduce published results as an initial task in a project. The results from the paper are
> calculated in DALTON which is also the program I use. But I cannot seem to reproduce the results and
> would therefore like to give it a shot in Gaussian 03 just to rule out the fact that the problem is not
> due to a wrong functional in DALTON - i.e. a bug in the program when the results from the paper was
> calculated or one which has emerged since.
>
> The problem is, however, that the B3LYP functional in Gaussian is not defined the same way as in
> DALTON. In Gaussian the VWN3 local correlation functional is used while in DALTON the VWN5
> functional is used by default. My question is now whether one can choose the VWN5 local correlation
> functional in Gaussian instead of VWN3?
>
> Regards,
>
> Mikkel>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>
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