CCL:G: How to use PW91 and LYP in G03

From: "Martijn Zwijnenburg" <martijn,+,ri.ac.uk>
Subject: CCL:G: How to use PW91 and LYP in G03
Date: Sun, 18 Dec 2005 00:41:03 -0000

Hi Delwar,

LYP and PW91 are only the correlation part (in the case of LYP) or either the correlation or exchange part (in the case of PW91) of the exchange-correlation functional. LYP needs to be combined with a exchange functional (e.g. the Becke88 exchange, leading to BLYP), while the correlation functional PW91 can either be combined with the PW91 exchange functional of the same authors (leading to PW91PW91) or any other exchange functional (e.g. Becke 88 exchange leading to BPW91).

For more details check the online manual: http://www.gaussian.com/g_ur/k_dft.htm

Cheers

Martijn

----- Original Message -----

From: "Delwar Hossain hossaind2004]|[yahoo.com" <owner-chemistry(a)ccl.net>

To: "Zwijnenburg, Martin " <m.a.zwijnenburg(a)tnw.tudelft.nl>

Sent: Saturday, December 17, 2005 11:58 PM

Subject: CCL:G: How to use PW91 and LYP in G03

> Sent to CCL by: Delwar Hossain [hossaind2004:-:yahoo.com]
> --0-1306005483-1134853658=:72491
> Content-Type: text/plain; charset=iso-8859-1
> Content-Transfer-Encoding: 8bit
>
> Dear sir,
> I am trying to use LYP and PW91 in G03. But I got an error message when I submit the job.
> I therefore request you to guide me how to use the LYP and Pw91 in G03 program.
>
> input file:
>
> %chk=/work5/r0822/POSST12D6h/pt10D5h.chk
> %mem=200MB
> %nprocl=1
> #T PW91/6-311G OPT
>
> PT10D5h-311G**
>
> 0 1
> Si    -0.0000003145 -2.7209281997 1.5981088866
> Si    -2.5873881549 -0.8401230504 1.5987192355
>
>
>
> output:
>
>   ******************************************
> Gaussian 03: IA32L-G03RevC.02 12-Jun-2004
>                17-Dec-2005
> ******************************************
> %chk=/work5/r0822/POSST12D6h/pt10D5h.chk
> %mem=200MB
> %nprocl=1
> Will use up to    1 processors via Linda.
> ------------------
> #T PW91/6-311G OPT
> ------------------
> QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
> #T PW91/6-311G OPT
>    '
> Last state="GCL"
> TCursr= 1020 LCursr=    3
> Error termination via Lnk1e in /usr/local/apps/g03/l1.exe at Sat Dec 17 14:51:07 2005.
> Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds.
> File lengths (MBytes): RWF=      7 Int=      0 D2E=      0 Chk=     37 Scr=      1
>
>
> __________________________________________________
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> --0-1306005483-1134853658=:72491
> Content-Type: text/html; charset=iso-8859-1
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>
> <DIV id=RTEContent>Dear sir,</DIV> <DIV>I am trying to use LYP and PW91 in G03. But I got an error message when I submit the job. </DIV> <DIV>I therefore request you to guide me how to use the LYP and Pw91 in G03 program.</DIV> <DIV> </DIV> <DIV>input file:</DIV> <DIV> <BR>%chk=/work5/r0822/POSST12D6h/pt10D5h.chk<BR>%mem=200MB<BR>%nprocl=1<BR>#T PW91/6-311G  OPT</DIV> <DIV> </DIV> <DIV>PT10D5h-311G**</DIV> <DIV> </DIV> <DIV>0 1<BR> Si    -0.0000003145  -2.7209281997  1.5981088866<BR> Si    -2.5873881549  -0.8401230504  1.5987192355</DIV> <DIV> </DIV> <DIV> </DIV> <DIV> </DIV> <DIV>output:</DIV> <DIV> </DIV> <DIV> ******************************************<BR> Gaussian 03:  IA32L-G03RevC.02 12-Jun-2004<BR>               
> 17-Dec-2005<BR> ******************************************<BR> %chk=/work5/r0822/POSST12D6h/pt10D5h.chk<BR> %mem=200MB<BR> %nprocl=1<BR> Will use up to    1 processors via Linda.<BR> ------------------<BR> #T PW91/6-311G OPT<BR> ------------------<BR>  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.<BR> #T PW91/6-311G OPT<BR>    '<BR> Last state="GCL"<BR> TCursr= 1020 LCursr=    3<BR> Error termination via Lnk1e in /usr/local/apps/g03/l1.exe at Sat Dec 17 14:51:07 2005.<BR> Job cpu time:  0 days  0 hours  0 minutes  0.1 seconds.<BR> File lengths (MBytes):  RWF=      7 Int=      0 D2E=      0 Chk=     37 Scr=      1<BR></DIV><p>__________________________________________________<br>Do You Yahoo!?<br>Tired o!
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