Your message dated Fri, 19 Apr 2013 15:32:59 +0000
with message-id <[email protected]>
and subject line Bug#705746: fixed in cp2k 2.2.426-8
has caused the Debian Bug report #705746,
regarding cp2k: wrong basis set definition for 6-31++G** basis sets
to be marked as done.
This means that you claim that the problem has been dealt with.
If this is not the case it is now your responsibility to reopen the
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--
705746: http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=705746
Debian Bug Tracking System
Contact [email protected] with problems
--- Begin Message ---
Package: cp2k
Version: 2.2.426-1
Severity: serious
Tags: patch
A problem has been been found today with the 6-31++G** version of the
standard EMSL basis sets, which will lead to wrong results.
The problem has been fixed in upstream revision 12850:
http://sourceforge.net/p/cp2k/code/12850/
Michael
On Fri, Apr 19, 2013 at 10:49:14AM +0200, [email protected] wrote:
> Dear Frank
>
> thank you very much for pointing out this problem. All basis
> sets in EMSL_BASIS_SETS of the 6-31++G** type are missing the
> difuse set, meaning they are identical to 6-31G**.
> I think the 6-311++G** sets are correct. We will have to
> correct this.
>
> best regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Physical Chemistry Institute FAX : ++41 44 635 6838
> University of Zurich E-mail: [email protected]
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> [email protected] wrote: -----
> To: [email protected]
> From: Frank Uhlig
> Sent by: [email protected]
> Date: 04/19/2013 09:56AM
> Subject: [CP2K:4380] Inconsistency in EMSL basis sets (missing basis function
> in oxygen 6-31++G** basis set)
>
> Dear CP2K'lers,
>
> I was performing a test calculation on a water dimer with
> CP2K/B3LYP/6-31++G** setup and observed a 40% relative error in the
> interaction energy compared to different "traditional" quantum chemistry
> package. After a long and tedious search for the inconsistency in my setup, I
> found that there is a basis function function missing in the CP2K provided
> basis set file (SP, exponent 0.0845000) compared to the one directly provided
> on the EMSL web page (see below). After including latter in the CP2K basis
> set definition, the relative error in the interaction energy for the water
> dimer is smaller than 1%, which is of course more than acceptable.
>
> Is there any specific reason for this inconsistency? I have not checked all
> the basis sets, but also for the fluorine 6-31++G** basis set one basis
> function is missing compared to EMSL.
>
> Cheers,
>
> Frank
>
> from EMSL_BASIS_SETS:
>
> O 6-31++Gxx 6-31++G**
> 4
> 1 0 0 6 1
> 5484.67170000 0.00183110
> 825.23495000 0.01395010
> 188.04696000 0.06844510
> 52.96450000 0.23271430
> 16.89757000 0.47019300
> 5.79963530 0.35852090
> 1 0 1 3 1 1
> 15.53961600 -0.11077750 0.07087430
> 3.59993360 -0.14802630 0.33975280
> 1.01376180 1.13076700 0.72715860
> 1 0 1 1 1 1
> 0.27000580 1.00000000 1.00000000
> 1 2 2 1 1
> 0.80000000 1.00000000
>
> directly from EMSL basis set exchange (NWChem format):
>
> BASIS "ao basis" PRINT
> #BASIS SET: (11s,5p,1d) -> [4s,3p,1d]
> O S
> 5484.6717000 0.0018311
> 825.2349500 0.0139501
> 188.0469600 0.0684451
> 52.9645000 0.2327143
> 16.8975700 0.4701930
> 5.7996353 0.3585209
> O SP
> 15.5396160 -0.1107775 0.0708743
> 3.5999336 -0.1480263 0.3397528
> 1.0137618 1.1307670 0.7271586
> O SP
> 0.2700058 1.0000000 1.0000000
> O SP
> 0.0845000 1.0000000 1.0000000
> O D
> 0.8000000 1.0000000
> END
>
>
>
>
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--- End Message ---
--- Begin Message ---
Source: cp2k
Source-Version: 2.2.426-8
We believe that the bug you reported is fixed in the latest version of
cp2k, which is due to be installed in the Debian FTP archive.
A summary of the changes between this version and the previous one is
attached.
Thank you for reporting the bug, which will now be closed. If you
have further comments please address them to [email protected],
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Michael Banck <[email protected]> (supplier of updated cp2k package)
(This message was generated automatically at their request; if you
believe that there is a problem with it please contact the archive
administrators by mailing [email protected])
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Format: 1.8
Date: Fri, 19 Apr 2013 16:07:40 +0200
Source: cp2k
Binary: cp2k cp2k-data
Architecture: source amd64 all
Version: 2.2.426-8
Distribution: unstable
Urgency: high
Maintainer: Michael Banck <[email protected]>
Changed-By: Michael Banck <[email protected]>
Description:
cp2k - Ab Initio Molecular Dynamics
cp2k-data - Ab Initio Molecular Dynamics (data files)
Closes: 705746
Changes:
cp2k (2.2.426-8) unstable; urgency=high
.
* debian/patches/basis_set_error_631++Gxx.patch: New patch, fixes the
parameters of the 6-31++G** basis set, which was missing the diffuse
function, thus making it identical to the 6-31G*/6-31G** basis sets.
Patch is taken from upstream revision 12850 (Closes: #705746).
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