TransitionMetalsinGaussianSummary

From:"BenjaminJ.Moritz"<benjamin.moritz{*at*}asu.edu>
Subject:TransitionMetalsinGaussianSummary
Date:Thu,02Nov200009:37:350700
IthankallwhohelpedmeinovercomingmyproblemwithGaussian98andtransitionmetalsbasissets.
IwasabletoovercometheproblemwiththeGENkeywordandtheLANL2DZandamtryingotherbasis
aswell.BelowisasummaryoftheresponsesIreceived.
****************************************************************************
Ifyouareperformingsomecalculationsonheavyatomsyouhavetouse
somepseudopotential.Youcannotsimplyuseabasissetsuchase.g.
6311G**.
Youcanusethefollowingstatements(forexample):
#B3LYP/GENOptPseudo(SDD)
or
#B3LYP/GENOptPseudo(Read)
InthefirstcaseG98willusetheStuttgartpseudopotential.TheGEN
keywordspecifiesthatyouhavetoput,attheendofyourinputfile,the
basissetforallatoms.Isuggestyoutohavealooktothewebsite:
http://www.emsl.pnl.gov:2080/forms/basisform.html
Inthesecondcaseyouhavetospecifyboththebasisset(GEN)andthe
pseudopotentials.
Iguessyoucanalsohavesuchalinecommand:
#B3LYP/631GOptPseudo(SDD)
Inthiscase,the631Gwillbeusedforlightatoms.Butyoustillhave
toputthepseudopotentialsforheavyones.
Youcanretrievethewellformattedbasissetsandpseudopotentialsin
thewebsiteIhavejustmentioned.
***************************************************************
ForHg(andmosttransitionmetals)youwillneedtouseabasisset
modifiedwithanelectrostaticcorepotential(ECP)whichbasicallyremoves
thecoreelectronsfromtheatomandreplacesthemwithanempirical
potential.G98comeswiththeLANL2DZbasisandECPbuiltin.Ifyouwant
tousethisbasisthensetyourinputlikethefollowing:
#PRHF/GENPseudo=read
comments...
chargemultiplicity
molecularspecifications
CN0
631+G(d')
****
Hg0
LANL2DZ
****
Hg0

LANL2DZ

TheimportantpartsaretheGenandPseudo=readthistellsgaussianto
lookattheendoftheinputfileforthebasisset(whichcanbedifferent
foreachatom)andtheECP.IntheexampleaboveIusedcarbonand

nitrogen,youwouldputtheelementsymbolforwhateveratomsareinyour
moleculethere.Letmeknowifthisworksforyou!

ATTACHMENTATENDOFFILE!
******************************************************************
LanL2DZbasissetshouldbeenoughasitgoesuptoatomicnumber83I
haveuseditforanumberoftransitionmetalsalreadyandhadno

problems.

******************************************************************
AccordingtotheBasisSetOrderForm,mercuryisonlyavailablewiththe
followingbasissets:

WTBS

SBKJCVDZECP
CRENBLECP
CRENBSECP

StuttgartRLCECP
StuttgartRSCECP

AhlrichsCoulombFitting

http://www.emsl.pnl.gov:2080/forms/basisform.html

TheycanbeusedinGaussianwiththeGENkeyword.Idonothaveany

experiencewithanyofthesebasissets.

**************************************************************
You'vediscoveredoneoftheannoyingthingsaboutcalculationsinvolving
elementspastchlorine:notallbasissetshavebeen"parameterized"forall
elements.SomewherenearthefrontoftheG98manualisatableofwhich
builtinbasissetsaredefinedforwhichelements.

ForyourcalculationsonHgcompounds,yourchoicesaretouseoneofthe
builtinbasissetsthatisdefinedforthatelement,ortousegenand
pseudo=cardstoreadinabasissetandpseudopotentialthatisnotbuilt
intoGaussian.

****************************************************************
BenjaminJ.Moritzhome(602)4539411
Dept.ofChemistry&Biochemistrywork(480)9658509
ArizonaStateUniversityMailto:bmoritz{*at*}asu.edu
P.O.Box871604
Tempe,AZ852871604
****************************************************************
"Karmaisjusticewithoutthesatisfaction."
%chk=PtCO2CN2LANL2DZRHF.chk
#PRHF/GenPseudo=ReadOPT(Calcfc)pop=fullgfinput

iop(6/7=3)Density=CurrentSCF=TightNosymm
OptimizetheGroundStateofPt(CO)2(CN)2atRHF/(LANL2DZ,STO3G)
01
C
N,1,R2
Pt,1,R3,2,A3
C,3,R4,1,A4,2,D4,0
C,3,R5,1,A5,4,D5,0
C,3,R6,4,A6,1,D6,0
N,4,R7,3,A7,1,D7,0
O,5,R8,3,A8,1,D8,0
O,6,R9,3,A9,1,D9,0
Variables:
R2=1.15108055
R3=1.98976461
R4=1.98976461
R5=2.04407697
R6=2.04407697
R7=1.15108055
R8=1.11956234
R9=1.11956234
A3=178.61942868
A4=89.30938056
A5=86.63735515
A6=86.63735515
A7=178.61942868
A8=177.66388611
A9=177.66388611
D4=179.99793404
D5=180.
D6=180.
D7=180.
D8=0.
D9=0.00125552
OCN0
STO3G
****
PT0
LANL2DZ
****
PT0
LANL2DZ