24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

zc311213

木虫 (小有名气)

应助: 2 (幼儿园)
金币: 2334.9
散金: 123
红花: 4
帖子: 210
在线: 286小时
虫号: 1822090
注册: 2012-05-17
性别: GG
专业: 结构化学

[求助] 各位大神帮我修改一下输入文件，1、这样有误吗？ 2、关键词是否有改进空间

%nprocshared=4
%MEM=2000MB
%rwf=1,2000mb,2,2000mb,3,2000mb,4,2000,5,2000,6,2000,7,2000,8,2000,9,-1
%chk=01.chk
#p b3lyp/gen opt=z-matrix  NMR=GIAO pop=reg gfinput freq Pseudo=Read

c82

0 1
C                -4.03614100 0.33281500 1.32460800
C                -3.43294900 -0.51028500 2.33088700
C                -2.40516200 0.01473600 3.21544300
C                -1.50147100 -1.03594400 3.53978400
C                -0.13201300 -0.78229800 3.85929600
C                0.78493200 -1.83286900 3.59534700
C                2.14969500 -1.54043100 3.25538600
C                2.58779500 -2.43359200 2.20996800
C                3.47439500 -2.00405100 1.18884400
C                3.35239800 -2.65210600 -0.11893500
C                3.66151200 -1.96093300 -1.37618500
C                2.58976100 -2.28387300 -2.32908900
C                1.96277800 -1.29073200 -3.20206200
C                0.63555100 -1.54596200 -3.61343500
C                -0.27175900 -0.48203700 -3.94421400
C                -1.60551600 -0.91306300 -3.62976600
C                -2.57843600 0.01400200 -3.17473700
C                -3.49801900 -0.42908000 -2.15801300
C                -4.01230900 0.46552900 -1.16475100
C                -4.34425600 -0.29605300 0.03335800
C                -3.61521500 1.69464700 1.32958300
C                -3.45793100 2.48351900 0.10290700
C                -3.59584800 1.85119300 -1.15947600
C                -2.76343500 2.30913400 -2.21272400
C                -2.25214900 1.38641300 -3.22311400
C                -0.93572300 1.81467800 -3.59665700
C                0.11159300 0.88167700 -3.85265000
C                1.48172200 1.19604000 -3.44730900
C                2.40844400 0.11427900 -3.12199600
C                3.50820600 0.39113600 -2.21589800
C                4.09925500 -0.59654900 -1.32253500
C                4.26529800 0.06416700 -0.00930900
C                3.95591200 -0.60394300 1.23476000
C                3.53557200 0.23726600 2.30957900
C                2.61450100 -0.24173800 3.31993300
C                1.73015700 0.82553300 3.70469000
C                0.33432500 0.60656800 3.89030700
C                -0.59395700 1.69054700 3.55795400
C                -1.97539700 1.37996600 3.19642500
C                -2.68129600 2.22554300 2.30295700
C                -2.03023400 3.36092400 1.69801000
C                -2.47124700 3.49372000 0.32207200
C                -1.54880100 3.86661300 -0.69858300
C                -1.78001400 3.33014300 -1.99273900
C                -0.67121900 3.04294200 -2.88012900
C                0.61627600 3.36779300 -2.54473100
C                1.71123800 2.49505200 -2.88539900
C                2.69902100 2.68502300 -1.87024200
C                3.56805100 1.67119100 -1.53641600
C                3.97757600 1.46950200 -0.16607000
C                3.42588100 2.27257600 0.88218600
C                3.30248900 1.65285700 2.14233200
C                2.21865800 2.01337900 3.04508300
C                1.34899800 3.01909500 2.72424400
C                -0.04708700 2.90592300 3.04620100
C                -0.75052500 3.69072600 2.06764900
C                0.20150100 4.16139700 1.05315800
C                -0.16789400 4.22229100 -0.31736600
C                0.88457700 3.99970300 -1.24821000
C                2.18507400 3.58971900 -0.83628500
C                2.49788900 3.36595000 0.52778700
C                1.50181200 3.75085300 1.46407900
C                -3.11724200 -1.92064100 2.07663600
C                -1.91463800 -2.21873200 2.83146600
C                -0.94845300 -3.17815300 2.40368100
C                0.39478600 -3.00562400 2.83275200
C                1.48914500 -3.36578900 1.97391300
C                1.25143100 -3.86730000 0.67137100
C                2.18287400 -3.48200800 -0.35540500
C                1.73375500 -3.27326800 -1.70359000
C                0.36088100 -3.48431900 -2.07191900
C                -0.16008800 -2.65071400 -3.08597800
C                -1.53662900 -2.24930200 -3.08044700
C                -2.41468700 -2.66056200 -2.03118000
C                -3.45425200 -1.75372400 -1.59947700
C                -4.00782400 -1.71577000 -0.24134400
C                -3.35551900 -2.54145700 0.78244500
C                -2.32679700 -3.43561000 0.33712900
C                -1.18486100 -3.81081600 1.15214000
C                -0.09359900 -4.15126700 0.28637900
C                -0.53274900 -3.98156000 -1.07822300
C                -1.90282900 -3.55148200 -1.05293400
S                0.04745400 0.95575200 0.0535990
Y                1.81477300 -0.70607400 -0.51834500
Y                -1.94032500 -0.55881800 0.23893900

C S 0
6-311+g(d,p)
****
Y  0
LANL2DZ
****

Y 0
LANL2DZ

回复此楼