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Re: Very strange UHF Chlorine energy obained by Firefly under cc-PV5Z basis

Alex Granovsky
gran@classic.chem.msu.su


Hi,

I'm afraid you have requested cc-pV5Z basis set in a wrong format
i.e. not in the one compatible with GAMESS (US). The correct sample
input and output files are attached.

Kind regards,
Alex Granovsky


On Fri Aug 31 '12 3:32pm, ganymede wrote
----------------------------------------
>Very strange UHF Chlorine energy obained by Firefly under cc-PV5Z basis!!!!!!!!!!!!!

>cc-PV5Z download from EMSL, delete the h function, while Firefly give the final energy -186.255382581!!!

>That is compleltely wrong!!!!

>While I test for cc-pvdz, give: -459.471143485! It's OK!

> � � � � � � For cc-pvtz, give: -459.485433913 It's also good!
> � � � �  and for cc-pvqz,give: -459.489094577 right!
>But for cc-pv5z, the code go into crush!

>For comparasion, i have tested these kind of calculation in other codes!

>NWchem: cc-pv5z basis (delet h function), which gives -459.4897124195 or -459.4897125929 (use h function)
>Priroda: -459.4897125919, good! while HF limit is : -459.48207 (ROHF).

>What wrong in this condition????

>The input file:

> $contrl scftyp=rohf mult=2 d5=.t. gencon=.t. dfttyp=none maxit=500 $end
> $system timlim=10000 mwords=20 $end
> $scf dirscf=.t. diis=.f. soscf=.t. damp=.t. shift=.t. fdiff=.f. $end
>! $GUESS GUESS=MOREAD $END
> $data
>Roos augmented triple zeta ANO basis
>C1
>Cl 17 0 0 0
> S 16
> � 1 �6410000.0000000000 � � �0.0706668410
> � 2 �959600.0000000000 � � �0.0549895962
> � 3 �218300.0000000000 � � �0.2892941096
> � 4 � 61810.0000000000 � � �0.1224077499
> � 5 � 20140.0000000000 � � �0.0446726661
> � 6 � �7264.0000000000 � � �0.1456933215
> � 7 � �2832.0000000000 � � �0.0432324419
> � 8 � �1175.0000000000 � � �0.1173502096
> � 9 � � 512.6000000000 � � �0.2880233924
> �10 � � 233.0000000000 � � �0.0616685576
> �11 � � 109.5000000000 � � �0.1070632841
> �12 � � �52.8600000000 � � �0.1301758418
> �13 � � �25.8400000000 � � �0.0847881294
> �14 � � �12.1700000000 � � �0.1781879886
> �15 � � � 6.0300000000 � � -0.0525038847
> �16 � � � 3.0120000000 � � �0.0638799407
> S 16
> � 1 �6410000.0000000000 � � -0.1525610627
> � 2 �959600.0000000000 � � -0.1187445105
> � 3 �218300.0000000000 � � -0.0624572240
> � 4 � 61810.0000000000 � � -0.2644741314
> � 5 � 20140.0000000000 � � -0.0965670111
> � 6 � �7264.0000000000 � � -0.0315976317
> � 7 � �2832.0000000000 � � -0.0942982677
> � 8 � �1175.0000000000 � � -0.2600284869
> � 9 � � 512.6000000000 � � -0.0658361780
> �10 � � 233.0000000000 � � -0.1508445733
> �11 � � 109.5000000000 � � -0.2987616002
> �12 � � �52.8600000000 � � -0.0473158605
> �13 � � �25.8400000000 � � -0.0438273562
> �14 � � �12.1700000000 � � �0.2077645507
> �15 � � � 6.0300000000 � � �0.1291830112
> �16 � � � 3.0120000000 � � �0.1473083470
> S 16
> � 1 �6410000.0000000000 � � �0.0443458106
> � 2 �959600.0000000000 � � �0.0344985542
> � 3 �218300.0000000000 � � �0.1815915504
> � 4 � 61810.0000000000 � � �0.0768226700
> � 5 � 20140.0000000000 � � �0.2808696785
> � 6 � �7264.0000000000 � � �0.0917893234
> � 7 � �2832.0000000000 � � �0.2745886432
> � 8 � �1175.0000000000 � � �0.0756636265
> � 9 � � 512.6000000000 � � �0.1926434047
> �10 � � 233.0000000000 � � �0.0442843986
> �11 � � 109.5000000000 � � �0.0892152089
> �12 � � �52.8600000000 � � �0.1443435836
> �13 � � �25.8400000000 � � �0.1412135896
> �14 � � �12.1700000000 � � -0.0751956843
> �15 � � � 6.0300000000 � � -0.0514436544
> �16 � � � 3.0120000000 � � -0.0958154137
> S 1
> � 1 � � � 1.5110000000 � � �1.0000000000
> S 1
> � 1 � � � 0.6604000000 � � �1.0000000000
> S 1
> � 1 � � � 0.2926000000 � � �1.0000000000
> S 1
> � 1 � � � 0.1254000000 � � �1.0000000000
> P 8
> � 1 � �2548.0000000000 � � �0.1772729892
> � 2 � � 603.7000000000 � � �0.1543006505
> � 3 � � 195.6000000000 � � �0.0838922073
> � 4 � � �74.1500000000 � � �0.3307884406
> � 5 � � �30.9400000000 � � �0.0977693230
> � 6 � � �13.6900000000 � � �0.2052942184
> � 7 � � � 6.2290000000 � � �0.2885757153
> � 8 � � � 2.8780000000 � � �0.2195173031
> P 8
> � 1 � �2548.0000000000 � � -0.2765696900
> � 2 � � 603.7000000000 � � -0.2408124992
> � 3 � � 195.6000000000 � � -0.1317950918
> � 4 � � �74.1500000000 � � -0.0525143342
> � 5 � � �30.9400000000 � � -0.1594572840
> � 6 � � �13.6900000000 � � -0.3441893492
> � 7 � � � 6.2290000000 � � -0.0511093092
> � 8 � � � 2.8780000000 � � -0.3747355859
> P 1
> � 1 � � � 1.2820000000 � � �1.0000000000
> P 1
> � 1 � � � 0.5641000000 � � �1.0000000000
> P 1
> � 1 � � � 0.2348000000 � � �1.0000000000
> P 1
> � 1 � � � 0.0931200000 � � �1.0000000000
> D 1
> � 1 � � � 0.2500000000 � � �1.0000000000
> D 1
> � 1 � � � 0.6180000000 � � �1.0000000000
> D 1
> � 1 � � � 1.5290000000 � � �1.0000000000
> D 1
> � 1 � � � 3.7810000000 � � �1.0000000000
> F 1
> � 1 � � � 0.3200000000 � � �1.0000000000
> F 1
> � 1 � � � 0.6560000000 � � �1.0000000000
> F 1
> � 1 � � � 1.3450000000 � � �1.0000000000
> G 1
> � 1 � � � 0.5560000000 � � �1.0000000000
> G 1
> � 1 � � � 1.3020000000 � � �1.0000000000

> $end
>
>
>

This message contains the 19 kb attachment
[ cl_cc-pv5z.rar ] Cl/cc-pV5Z


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