Hi Open BABEL developers, Following bug report is raised as https://github.com/openbabel/openbabel/issues/340
Best, Nakata Maho From: NakataMaho <m...@riken.jp> Subject: possibly a bug: no spin multiplicity in S, K Date: Mon, 12 Sep 2016 12:04:20 +0900 (JST) > Dear Open babel developers, > > following is also wrong. Total spin should not be odd number as S- has 17 > electrons. > > obabel -:"[S-]" -oreport > FILENAME: > FORMULA: S- > MASS: 32.0650 > EXACT MASS: 31.9720710 > TOTAL CHARGE: -1 > TOTAL SPIN: 3 > > K do not output total spin and it should. I think it is doublet. > $ obabel -:"[K]" -oreport > FILENAME: > FORMULA: K > MASS: 39.0983 > EXACT MASS: 38.9637067 > INTERATOMIC DISTANCES > > following is also wrong. AlO has 13+8 electrons and total spin should not be > an odd number. > $ obabel -:"O=[Al]" -oreport > FILENAME: > FORMULA: AlO > MASS: 42.9809 > EXACT MASS: 42.9764532 > TOTAL SPIN: 3 > > following is also wrong. PH2- has 18 electrons and total spin should not be > an even number. > 15 + 2 + 1 = 18 electrons > $ obabel -:"[PH2-]" -oreport > .... > TOTAL SPIN: 2 > > following is also wrong. Sc has 21 electrons and an even number total spin. > $ obabel -:"[Sc]" -oreport > FILENAME: > FORMULA: Sc > MASS: 44.9559 > EXACT MASS: 44.9559119 > INTERATOMIC DISTANCES > .. > > following is also wrong. C[Si+] has 22 electrons and should have an odd > number total spin. > $ obabel -:"C[Si+]" -oreport > FILENAME: > FORMULA: CH3Si+ > MASS: 43.1200 > EXACT MASS: 43.0004016 > TOTAL CHARGE: 1 > TOTAL SPIN: 4 > > ..... > > Best, > Nakata Maho > > From: NakataMaho <m...@riken.jp> > Subject: Re: possibly a bug: no spin multiplicity in Na > Date: Mon, 12 Sep 2016 11:40:46 +0900 (JST) > >> Dear open babel developers, >> >> $ obabel -:"[Na]" -oreport >> $ obabel -:"[Be].[Na]" -oreport >> should print "TOTAL SPIN: 2" >> as well. >> >> Best, >> Nakata Maho >> >> From: NakataMaho <m...@riken.jp> >> Subject: Re: possibly a bug: no spin multiplicity in B >> Date: Mon, 12 Sep 2016 11:35:11 +0900 (JST) >> >>> Dear open babel developers, >>> >>> following out is also seems to be wrong. >>> total spin should be singlet, triplet ... as B- has 6 electrons >>> >>> $ obabel -:"[B-]" -oreport >>> FILENAME: >>> FORMULA: B- >>> MASS: 10.8110 >>> EXACT MASS: 11.0093054 >>> TOTAL CHARGE: -1 >>> TOTAL SPIN: 4 >>> >>> Best, >>> Nakata Maho >>> >>> From: NakataMaho <m...@riken.jp> >>> Subject: Re: possibly a bug: no spin multiplicity in Li >>> Date: Mon, 12 Sep 2016 11:31:24 +0900 (JST) >>> >>>> Dear open babel developers, >>>> >>>> I found possibly a bug in open babel. >>>> for Li, "TOTAL SPIN: 2" is missing >>>> ------------------------ >>>> $ obabel -:"[Li]" -oreport >>>> FILENAME: >>>> FORMULA: Li >>>> MASS: 6.9410 >>>> EXACT MASS: 7.0160045 >>>> INTERATOMIC DISTANCES >>>> ------------------------ >>>> whereas >>>> $ obabel -:"[H]" -oreport >>>> FILENAME: >>>> FORMULA: H >>>> MASS: 1.0079 >>>> EXACT MASS: 1.0078250 >>>> TOTAL SPIN: 2 >>>> ------------------------ >>>> >>>> I'm using >>>> $ obabel >>>> No input file or format spec or possibly a misplaced option. >>>> Most options must come after the input files. (-i -o -O -m can be >>>> anywhwere.) >>>> >>>> Open Babel 2.3.90 -- Sep 9 2016 -- 13:30:54 >>>> Usage: >>>> obabel [-i<input-type>] <infilename> [-o<output-type>] -O<outfilename> >>>> [Options] >>>> Try -H option for more information. >>>> >>>> Best, >>>> Nakata Maho >>>> ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
