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

ganymede
ganymede1314520@gmail.com

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
\$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

Fri Aug 31 '12 3:32pm