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, hut...@pci.uzh.ch 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: hut...@pci.uzh.ch > Winterthurerstrasse 190 > CH-8057 Zurich, Switzerland > --------------------------------------------------------------- > > -----c...@googlegroups.com wrote: ----- > To: c...@googlegroups.com > From: Frank Uhlig > Sent by: c...@googlegroups.com > 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 > > > > > -- > You received this message because you are subscribed to the Google Groups > "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to cp2k+unsubscr...@googlegroups.com. > To post to this group, send email to c...@googlegroups.com. > Visit this group at http://groups.google.com/group/cp2k?hl=en. > For more options, visit https://groups.google.com/groups/opt_out. > > > > > -- > You received this message because you are subscribed to the Google Groups > "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to cp2k+unsubscr...@googlegroups.com. > To post to this group, send email to c...@googlegroups.com. > Visit this group at http://groups.google.com/group/cp2k?hl=en. > For more options, visit https://groups.google.com/groups/opt_out. > -- To UNSUBSCRIBE, email to debian-bugs-dist-requ...@lists.debian.org with a subject of "unsubscribe". Trouble? Contact listmas...@lists.debian.org
