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Richard
bonarlaw@liv.ac.uk

Richard


On Sat Dec 19 '09 3:00pm, ganymede wrote
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>Recently, i have calculated O UHF triplet state energy used several programs, but very different UHF energy obained from different programs:
> Firfly and Gamess(US) ?74.607181643(D6) -74.606433554 (D5)

> ????????Orca ?-74.8172452542
> ??????Gaussian ?-74.8172452542
> ???????NWchem ?-74.8172452542
> ??????? Qchem ?-74.8172452542
> ???????Molcas ?-74.8172452542
> ???????UTchem ?-74.8172452542
> ????????PSI3 ?-74.8172452542

>all the aboving programs predict -74.8172452542 Ha except Firefly and Gamess(US), why these differences happened ?

>PS: my Firefly input file:

> $CONTRL SCFTYP=UHF RUNTYP=ENERGY MPLEVL=0 MAXIT=200 MULT=3 D5=1
> ????INTTYP=HONDO ITOL=26 ICUT=30 GENCON=.TRUE. $END
> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END
>! $BASIS GBASIS=MINI $END
>! $MP2 NCORE=0 $END
> $SCF DIRSCF=.TRUE. FDIFF=.FALSE. $END
> $DATA
>Title
>OH

>O ??8.0 ??0.00000 ??0.00000 ??0.00000
> S 12
> ?1 ?36120.6397268736 ???.0000474630
> ?2 ??413.8412505244 ???.0003661616
> ?3 ??232.1914276079 ???.0019422902
> ?4 ??348.9112588503 ???.0080182609
> ?5 ??113.6888260778 ???.0292150858
> ?6 ???0.8253120574 ???.0837812315
> ?7 ???5.6997591621 ???.2381515912
> ?8 ???6.3470520684 ???.3052735764
> ?9 ???2.5233160573 ??-2.2760472586
> ?0 ???0.9933408224 ???.8444209743
> ?1 ???0.3816471925 ??-0.7734121113
> ?2 ???0.1409903227 ??-0.8478688061
> S 11
> ?1 ?36120.6397268736 ??-0.0000575715
> ?2 ??413.8412505244 ??-0.0004561854
> ?3 ??232.1914276079 ??-0.0023226972
> ?4 ??348.9112588503 ??-0.0100655581
> ?5 ??113.6888260778 ??-0.0336863732
> ?6 ???0.8253120574 ??-0.1039505395
> ?7 ???5.6997591621 ??-0.2389001460
> ?8 ???6.3470520684 ??-0.4136661737
> ?9 ???2.5233160573 ???.7737045696
> ?0 ???0.9933408224 ??-0.6098116431
> ?1 ???0.3816471925 ??-0.8906113709
> S 10
> ?1 ?36120.6397268736 ??-0.0000701523
> ?2 ??413.8412505244 ??-0.0005506875
> ?3 ??232.1914276079 ??-0.0028351355
> ?4 ??348.9112588503 ??-0.0119995156
> ?5 ??113.6888260778 ??-0.0401411313
> ?6 ???0.8253120574 ??-0.1166020454
> ?7 ???5.6997591621 ??-0.2441901310
> ?8 ???6.3470520684 ??-0.3732753416
> ?9 ???2.5233160573 ???.6722943628
> ?0 ???0.9933408224 ???.6301932484
> S 9
> ?1 ?36120.6397268736 ???.0001742035
> ?2 ??413.8412505244 ???.0013510423
> ?3 ??232.1914276079 ???.0070366117
> ?4 ??348.9112588503 ???.0287238761
> ?5 ??113.6888260778 ???.0946993816
> ?6 ???0.8253120574 ???.2399638196
> ?7 ???5.6997591621 ???.4062009411
> ?8 ???6.3470520684 ???.3181341885
> ?9 ???2.5233160573 ???.0587438913
> P 8
> ?1 ??113.6888260778 ??-0.0018537723
> ?2 ???0.8253120574 ??-0.0174425365
> ?3 ???5.6997591621 ??-0.0335689679
> ?4 ???6.3470520684 ??-0.3148417412
> ?5 ???2.5233160573 ??-0.1703705582
> ?6 ???0.9933408224 ???.1319732046
> ?7 ???0.3816471925 ??-0.6896145271
> ?8 ???0.1409903227 ??-0.6523051627
> P 7
> ?1 ??113.6888260778 ??-0.0029954601
> ?2 ???0.8253120574 ??-0.0194669060
> ?3 ???5.6997591621 ??-0.0517481422
> ?4 ???6.3470520684 ??-0.3418109311
> ?5 ???2.5233160573 ??-0.4501567325
> ?6 ???0.9933408224 ???.9264933039
> ?7 ???0.3816471925 ???.3311766962
> P 6
> ?1 ??113.6888260778 ???.0043308722
> ?2 ???0.8253120574 ???.0196938443
> ?3 ???5.6997591621 ???.0691943918
> ?4 ???6.3470520684 ???.3032807924
> ?5 ???2.5233160573 ???.6317200996
> ?6 ???0.9933408224 ???.0969371613
> D 4
> ?1 ???6.3470520684 ??-0.1409351508
> ?2 ???2.5233160573 ??-0.6418873358
> ?3 ???0.9933408224 ???.4437639625
> ?4 ???0.3816471925 ???.7008478169
> D 3
> ?1 ???6.3470520684 ???.1077344220
> ?2 ???2.5233160573 ???.5762714245
> ?3 ???0.9933408224 ???.4398161342
> F 2
> ?1 ???2.5233160573 ???.4898974717
> ?2 ???0.9933408224 ???.6182348455

> $END

[ This message was edited on Sat Dec 19 '09 at 8:09pm by the author ]