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标题: 开壳层体系LED能量分解求助 [打印本页]

作者
Author: 默默加油哦 时间: 2019-6-13 13:53
标题: 开壳层体系LED能量分解求助
最近初步学习orca 4.1.2软件的使用，尤其是针对开壳层含铁的配位络合物的体系LED能量分解，具体的输入文件如下，请老师帮我看看方法和基组有问题吗？我一直有个疑问没有明白，就是我将改配位络合物分解成片段F1和F2，F1的电荷1，自旋多重态6；F2电荷0，自旋多重态1；整体的电荷1，自旋多重态6。而按照手册上的输入文件的格式写的文件如下，但没有分别设定片段F1和F2的电荷和自旋多重态，怎么理解呢，不需要设定吗？烦请老师解答。

! dlpno-ccsd(t) cc-pvtz cc-pvtz/c TightPNO LED
%pal nproc 20
   end
%scf MaxIter 10000
   end
*xyz 1 6
Fe(1)    0.42537200 -0.89155800 0.46545100
O(1)    1.47341400 0.68441700 0.04495800
O(1)    -0.87401900 -0.47585200 -1.10767400
O(1)    4.25315000 5.32524100 -0.56255800
O(1)    -2.03204900 4.41870300 -3.40278800
N(1)    1.99410500 -1.42463900 1.91906900
N(1)    -0.13432900 0.01769100 2.55436600
N(1)    1.92015200 -2.26807400 -0.57082100
C(1)    1.96444500 -0.89542300 3.14760700
C(1)    3.06054300 -1.00659600 4.01010200
H(1)    3.02673600 -0.58520900 5.00690400
C(1)    4.20206100 -1.66658100 3.55832600
H(1)    5.06765200 -1.76637100 4.20512000
C(1)    4.22446200 -2.19408800 2.26927400
H(1)    5.10410600 -2.70533000 1.89886200
C(1)    3.08826100 -2.04898800 1.46531500
C(1)    2.99129200 -2.57004500 0.07481200
C(1)    4.13262100 -3.38873000 -0.46008100
H(1)    3.94478500 -3.69927200 -1.48692000
H(1)    4.29328300 -4.28166600 0.15468300
H(1)    5.05820000 -2.80169100 -0.43425200
C(1)    1.68259900 -2.84015300 -1.85931800
C(1)    1.29503500 -4.19104500 -1.93090300
C(1)    1.06007600 -4.73645100 -3.19661300
H(1)    0.75210000 -5.77531200 -3.27139400
C(1)    1.18568900 -3.96076000 -4.34705800
H(1)    0.99155900 -4.39849600 -5.32127900
C(1)    1.55208100 -2.61949500 -4.24526500
H(1)    1.65401300 -2.01395300 -5.14151200
C(1)    1.81044700 -2.03325500 -3.00187300
C(1)    1.06775100 -5.00377800 -0.68008500
H(1)    2.00161800 -5.23846000 -0.15414400
H(1)    0.58855100 -5.95501300 -0.92526000
H(1)    0.41892200 -4.46292100 0.01815700
C(1)    2.24700400 -0.59653100 -2.88962600
H(1)    3.23965900 -0.50954300 -2.42993500
H(1)    1.55753900 -0.02541100 -2.26484000
H(1)    2.29211500 -0.12722300 -3.87607500
C(1)    0.71278500 -0.16900700 3.50323500
C(1)    0.55001200 0.30184000 4.92237200
H(1)    -0.43441000 0.73922500 5.08064400
H(1)    1.30773700 1.05828800 5.16049800
H(1)    0.68620700 -0.53188600 5.61978100
C(1)    -1.35551800 0.71165400 2.84863400
C(1)    -1.40240800 2.10683800 2.68588300
C(1)    -2.60001700 2.75969100 3.00053800
H(1)    -2.65463900 3.83872900 2.88537300
C(1)    -3.69978500 2.05146400 3.47967400
H(1)    -4.61747100 2.57501200 3.72940700
C(1)    -3.61816800 0.67011100 3.64267700
H(1)    -4.47292800 0.11588900 4.01961300
C(1)    -2.45154500 -0.02961600 3.32265700
C(1)    -0.20340700 2.88610300 2.20691900
H(1)    0.69739800 2.66276300 2.78982700
H(1)    -0.39001200 3.96071500 2.28201400
H(1)    0.02896400 2.65720000 1.16383000
C(1)    -2.35875900 -1.52266100 3.49960600
H(1)    -2.00546700 -2.00099600 2.58102400
H(1)    -3.33581800 -1.93995000 3.75682800
H(1)    -1.66443700 -1.79229000 4.30718700
C(1)    -1.21300500 0.73716500 -1.63895900
C(1)    -1.04267300 0.94912000 -3.01453300
H(1)    -0.67473300 0.13333600 -3.62901300
C(1)    -1.32216400 2.19203700 -3.57043400
H(1)    -1.18952000 2.37653500 -4.63145000
C(1)    -1.79541100 3.24011900 -2.76396100
C(1)    -1.98846200 3.02221700 -1.39321000
H(1)    -2.35875700 3.80996800 -0.74787300
C()    -1.69142000 1.77615700 -0.83790700
H(1)    -1.83888900 1.60324200 0.21997100
C(1)    -2.56561900 5.49288500 -2.64386900
H(1)    -3.53437900 5.22818100 -2.20136000
H(1)    -2.70075200 6.31748800 -3.34479400
H(1)    -1.87693800 5.80174200 -1.84586900
C(1)    2.12084700 1.78520100 -0.12393600
C(1)    1.76183100 2.69281500 -1.16702100
H(1)    0.93269200 2.43120500 -1.81386700
C(1)    2.44733700 3.87923400 -1.33936200
H(1)    2.15319200 4.55287600 -2.13512300
C(1)    3.52061700 4.20311600 -0.48050300
C(1)    3.89170900 3.31319900 0.55915500
H(1)    4.72159500 3.59701400 1.19819900
C(1)    3.21041400 2.13360000 0.73609600
H(1)    3.47924200 1.44215600 1.52891100
C(1)    3.95420300 6.28117000 -1.58242300
H(1)    4.06853200 5.83857300 -2.57815400
H(1)    4.67804500 7.08506700 -1.45096100
H(1)    2.93820500 6.67398700 -1.46288100
C(2)    -4.82632100 -1.78493300 -0.68315900
C(2)    -4.16017200 -0.44584200 -0.36974100
H(2)    -3.94181000 0.08080800 -1.30692100
C(2)    -2.02574900 -1.54934900 -0.34441600
C(2)    -2.66236500 -2.22363700 -1.56937400
C(2)    -5.00413400 0.43042900 0.52652400
H(2)    -4.47299700 1.35755900 0.75194500
H(2)    -5.94408400 0.66082700 0.01946600
H(2)    -5.23490500 -0.08453800 1.46042800
O(2)    -3.97475800 -2.70818100 -1.19306600
O(2)    -2.90885900 -0.73299700 0.30802100
O(2)    -5.98546900 -2.03987800 -0.48269800
O(2)    -1.18260200 -2.16291600 0.41551800
C(2)    -1.87895500 -3.38417500 -2.12101300
H(2)    -2.44299100 -3.85609300 -2.92965800
H(2)    -0.93280900 -3.01866700 -2.51616600
H(2)    -1.68112100 -4.12127400 -1.34069800
H(2)    -2.79173500 -1.46067500 -2.34490400
*

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