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金虫 (小有名气)

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注册: 2011-09-26
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专业: 理论和计算化学

[求助] 求助Ir complex 用SDD基组如何输入？在文献中如何描述？

我这样输入Ir络合物对吗？
%nprocshared=8
%mem=800MW
%chk=1cata.chk
#p opt=(calcfc,maxcyc=200,noeigen) freq=noraman b3lyp/genecp
scrf=(solvent=toluene,smd,dovacuum) nosymm iop(1/11=1,5/13=1,1/8=7)
scf=tight temperature=383.15

1cata

0 1
Ir                0.05691757 0.02827310 0.32973735
C                -0.40302468 1.16660255 -1.28677335
C                -1.40526673 0.00749072 -1.04346981
C                0.98710049 0.58452049 -1.37117387
C                -0.56882451 -1.26470612 -1.24880303
C                0.87599135 -0.95691223 -1.20953066
C                0.16324022 0.23163722 2.82955043
O                0.41405026 1.18908902 1.88825580
O                0.02566596 -0.75893452 2.11909867
O                0.08092315 0.33867479 4.08068489
C                -0.78505533 2.51254418 -1.93027447
H                -0.89298959 2.38471896 -2.98711453
H                -1.70998134 2.85605135 -1.51625188
H                -0.01763193 3.23202949 -1.73456493
C                -2.92578907 0.08308731 -1.27562701
H                -3.12818103 0.05270550 -2.32587195
H                -3.40144105 -0.74707125 -0.79657382
H                -3.30421194 0.99615258 -0.86573929
C                2.16089012 1.29683674 -2.06861453
H                3.08276573 0.84717867 -1.76389667
H                2.05343214 1.20641887 -3.12935832
H                2.16202761 2.33183371 -1.79717398
C                1.92399258 -2.00397565 -1.63018685
H                1.69271591 -2.94354024 -1.17342709
H                1.91249848 -2.11242599 -2.69461458
H                2.89492005 -1.68346581 -1.31479297
C                -1.07546667 -2.63746657 -0.76875878
H                -1.37062144 -3.22407131 -1.61355375
H                -0.29337852 -3.14143571 -0.24031462
H                -1.91441764 -2.50069378 -0.11887074

C H O 0
6-31g(d,p)
****
Ir 0
SDD
****

Ir 0
SDD

我查阅文献有几种表述该如何输入？
1.the SDD basis set with effective core potential for the Ir atom
2.the SDD relativistic eﬀective core potential and an associated basic set for Ir
3. use the triple-ζ SDD basis set with Stuttgart−Dresden ECP for Ir
请求各位大神指点迷津。非常感谢！

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