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
****