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[交流] ［求助］这句话有什么问题吗?

# opt=(calcfc,ts,900) rb3lyp geom=connectivity gen pseudo=read

C H 0
6-31g
****
Pd Sn P 0
lanl2dz
****

Pd Sn P 0
lanl2dz

[ Last edited by handongxue1011 on 2008-10-30 at 13:10 ]

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# HF/Gen Pseudo=Read TestHydrogen peroxide0,1 O H,1,R2 O,1,R3,2,A3H,3,R2,1,A3,2,180.,0R2=0.96 R3=1.48 A3=109.47
?V?x????????M????Y??**** O 0 ????? ECPsOLP 2 2 ECP ???Q=OLP?? ??? d ?????κ???????? 2 ??????D component ?????????.3 ??????????1 80.0000000 -1.600000001 30.0000000 -0.400000002 1.0953760 -0.06623814S-D projection ?????У????????A??????????30 0.9212952 0.395521790 28.6481971 2.516548432 9.3033500 17.04478500P-D ??????У????????A???????????22 52.3427019 27.977907702 30.7220233 -16.49630500 ??п????????? ECP ?????Y????
???@????Y??n???У???????y?O??????Y?????????????M?Y???????? ECP ????x?????@????Y??????????? 1?? 3?????????x???λ???????7??????? 2 ?? 4 ?????????????????

ECP ??????????_????????????????????????????Y?????????Q?? OLP?????????K????????? 2 (D)????A???????@λ???????????????О????????}???????О???????????????????????Y???????????????????У?????????????????????_???

?????O?????????????? 3 ?????????????И??ɡ??@λ????ú???λ?????? 1 ????λ???????????Q??????x????Y???????????Ρ???????????????????????????????m????????????oλ???????@Щ?Y???????????

????????????M?P?I???????ECPs?????????n???f???????^?? ECP ?Y???????????÷????
# Becke3LYP/Gen Pseudo=Read Opt Test HF/6-31G(d) Opt of Cr(CO)6 0 1Cr 0.0 0.0 0.0??????y?O??????. C O 06-31G(d)****Cr 0LANL2DZ**** Cr 0 ?t???? ECPLANL2DZ ????@?????????? ECP