Subject: CCL: Titanium

From: Gurpreet Singh <gurpreetsingh147<<at>>yahoo.com>
Date: Mon, 25 Aug 2003 08:07:41 -0700 (PDT)

Dear CCLers,

                    In G98W, What basis sets can be used for Titanium ? I was told that the LanL2DZ basis was appropiate but many times the scf does not converge when I turn it on.

The same calculation runs perfectly for a lower basis set on all atoms.

The input file is attached.

Thank you,

Gurpreet Singh

NMR Div, NCL, Pune , India 

>>>>>>>>>> Convergence criterion not met.

SCF Done: E(RHF) = -5284.36805666 A.U. after 65 cycles

Convg = 0.6382D-03 -V/T = 2.0051

S**2 = 0.0000

KE= 5.257501392216D+03 PE=-2.745297553393D+04 EE= 9.537873151299D+03

Convergence failure -- run terminated.

Error termination via Lnk1e in h:\G98W\l502.exe

---------------------------------------------------------------------------

Input file

---------------------------------------------------------------------------------

%mem=250mb
%chk=et_01.chk
#p nmr hf/3-21g prop=efg Iop33(10=1) Extrabasis

ets10 site 6
nmr

-4 1
H      3.103734732    5.987514973    6.778284073 
TI     7.886360168   10.500499725    6.767665386 
TI     5.253900528    7.879365444    6.647471905 
H      9.782996178   12.649885178    6.902834892 
H      6.275192261   14.092790604    9.818439484 
SI     2.954096079    9.744250298    5.233300209 
H      0.384500682   10.893193245   11.607704163 
SI     6.026371479   12.764617920    5.322904110 
H      3.023486614    8.278820992   11.704815865 
H      9.439110756    8.705522537    8.162964821 
H      6.811385632    6.007072926    5.370864391 
H      2.960453272   13.505114555    1.702411890 
H      0.346313775    7.495884895    8.470077515 
SI     3.429080725   10.216356277    8.012237549 
H      5.646386623   10.835413933    1.600062847 
SI     5.585982323   12.375048637    8.106037140 
H      9.720950127    8.940502167    5.458132267 
H      7.105151653    6.400471687    8.067461014 
H      7.768979549   14.580838203    5.253762722 
H      1.101265550    8.016464233    5.198528767 
SI     1.374871016    9.213978767   10.019799232 
SI     3.989010811   11.787021637    3.252134085 
O      3.084014177   10.804594040    4.086316109 
O      0.469874352   10.196405411   10.853981018 
O      4.239344120    8.808654785    5.355118275 
O      2.807680130   10.480128288    6.600233555 
O      1.662942290    8.848347664    4.967466354 
O      4.908683777   12.642601967    4.213819027 
O      2.294543982    8.358397484   10.981483459 
O      6.895724773   11.437144279    5.462859631 
O      8.876994133    9.563855171    8.072471619 
O      5.364562988   13.026500702    6.704590797 
O      6.192787170    6.829734325    5.409123898 
O      6.856696129    8.906942368    6.614851475 
O      8.916023254   12.094055176    6.920479298 
O      3.655379295    6.857245445    6.790810585 
O      5.707406044   13.499653816    9.196580887 
O      4.317677975    8.899803162    7.910453320 
O      6.249120712    6.963720322    7.963241577 
O      6.904240131   11.484816551    8.024419785 
O      8.868480682    9.516183853    5.510910511 
O      4.342586517   11.446383476    8.441849709 
O      2.268520117   10.067877769    9.051887512 
O      4.882659912   10.933123589    2.284222364 
O      6.983282566   13.979946136    4.966518879 
O      0.454722732    8.229452133    9.184938431 
O      3.068862438   12.771547318    2.417273045 

2 3 0
LanL2DZ
****

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