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标题: 用Multiwfn画NBO轨道显示出错 [打印本页]

作者
Author: struggle84 时间: 2023-2-24 09:47
标题: 用Multiwfn画NBO轨道显示出错
NBO轨道计算正常结束，但将.37文件拖入Multiwfn软件时出错，该怎么解决呢？
用g16进行的计算。出现的错误：Error: Data needed by this function is not presented! Check your input flie!

以下是我的输入文件：
# pbepbe/genecp pop=nboread

structure

0 3
C                4.49321000 7.09993900 -0.12810400
C                6.06240500 5.14223100 -0.12542100
C                7.58655500 3.17477200 -0.12288200
C                9.11088300 1.23931200 -0.12030900
C                3.20889700 7.58505000 -0.13144500
C                2.06006300 6.70549000 -0.13579100
C                0.73746500 7.16071300 -0.13926400
C                -0.37143800 6.25783200 -0.14350900
C                -1.72223900 6.65841000 -0.14712700
C                -2.78452500 5.72217100 -0.15126400
C                -4.13918100 6.13076900 -0.15488900
C                -6.54591900 5.64007200 -0.16258200
C                4.77336600 5.68036800 -0.12872700
C                6.29164300 3.73404200 -0.12618600
C                -9.25644100 0.12388300 -0.17633000
C                7.78389600 1.78876000 -0.12371200
C                -7.73594600 -1.77955500 -0.17373900
C                9.30438100 -0.11467700 -0.12111800
C                2.32410900 5.28592100 -0.13646400
C                3.64542500 4.78559700 -0.13301000
C                3.86161400 3.37535100 -0.13379900
C                5.16865400 2.83126700 -0.13048600
C                5.33073100 1.40920600 -0.13145900
C                6.65190700 0.88601600 -0.12804900
C                6.84609000 -0.52509300 -0.12892600
C                8.19633700 -1.02866300 -0.12536500
C                8.42770400 -2.40996300 -0.12608800
C                -0.10237300 4.84448900 -0.14407600
C                1.23214600 4.37093800 -0.14060900
C                1.44959500 2.97435100 -0.14849100
C                2.77504800 2.47074900 -0.14292300
C                4.16884600 0.53185200 -0.11512000
C                4.34404500 -0.92202900 -0.11149800
C                5.71714900 -1.41895900 -0.13317600
C                6.00339000 -2.82655700 -0.13378200
C                7.36467500 -3.31405700 -0.13019000
C                7.61886900 -4.72846300 -0.13087900
C                -2.50438000 4.30465700 -0.15180500
C                -1.15454400 3.89104800 -0.14820600
C                -0.87126600 2.48370400 -0.11026500
C                3.25582700 -1.89664300 -0.09925700
C                3.58855600 -3.31001700 -0.14142900
C                4.94013900 -3.76766100 -0.13793400
C                5.22528000 -5.19025200 -0.13851300
C                6.59387000 -5.63080800 -0.13486500
C                -5.17734100 5.19949600 -0.15895400
C                -4.89220200 3.77689400 -0.15959000
C                -3.54062400 3.31923700 -0.15595400
C                -3.21122300 1.90600100 -0.10651300
C                0.90856700 -2.48345700 -0.09586900
C                1.20246800 -3.88178000 -0.14910200
C                2.55228200 -4.29550700 -0.14551000
C                2.83242500 -5.71300400 -0.14619600
C                4.18712200 -6.12151300 -0.14255900
C                -7.57102000 4.73763000 -0.16656900
C                -7.31673500 3.32330200 -0.16725900
C                -5.95552800 2.83576300 -0.16371700
C                -5.66926900 1.42805200 -0.16427100
C                -4.29776300 0.93262700 -0.12026100
C                -4.11927000 -0.52012200 -0.12620800
C                -2.72671800 -2.45800600 -0.14590900
C                -1.40411900 -2.96481100 -0.14005000
C                -1.18426300 -4.36171000 -0.15680600
C                0.15026800 -4.83522700 -0.15322600
C                0.41933800 -6.24867600 -0.15395800
C                1.77013800 -6.64916300 -0.15032100
C                -8.37984400 2.41916900 -0.17136000
C                -8.14847700 1.03786800 -0.17208700
C                -6.79815100 0.53429900 -0.16860600
C                -6.60404600 -0.87680600 -0.16946800
C                -5.28280000 -1.40001800 -0.16602100
C                -5.12070800 -2.82205500 -0.16701500
C                -3.81376800 -3.36622200 -0.16363500
C                -3.59748600 -4.77644000 -0.16444500
C                -2.27620800 -5.27676500 -0.16101900
C                -2.01216300 -6.69624400 -0.16168200
C                -0.68956500 -7.15154600 -0.15818400
N                2.92596200 1.10125100 -0.10952700
N                0.42690800 2.04882600 -0.13826400
N                1.90954700 -1.53054000 -0.04327100
N                -1.86990500 1.53370900 -0.03528500
N                -0.38615800 -2.04323600 -0.08605500
N                -2.86915600 -1.08372600 -0.08793000
Fe             -1.18341600 -0.25866500 0.29365100
Fe                1.13661100 0.23419200 0.12389700
C                -9.06302400 -1.23010700 -0.17713900
C                -7.53860600 -3.16560700 -0.17456600
C                -6.24378300 -3.72479700 -0.17128200
C                -6.01446500 -5.13307500 -0.17202700
C                -4.72542500 -5.67120400 -0.16873400
C                -4.44527000 -7.09078300 -0.16934400
C                -3.16103800 -7.57588300 -0.16600300
H                3.03185100 8.66604500 -0.13086700
H                0.53751700 8.23783400 -0.13875800
H                -1.96743500 7.72678100 -0.14676600
H                -4.37637200 7.20009600 -0.15450300
H                -6.74296800 6.71707900 -0.16206800
H                -9.91284800 -1.92051700 -0.18038500
H                -8.41138700 -3.82981000 -0.17785400
H                -6.88117400 -5.80230100 -0.17530200
H                -5.29311100 -7.78410500 -0.17258700
H                -2.98391100 -8.65687900 -0.16658100
H                -0.48961800 -8.22867800 -0.15869000
H                2.01533600 -7.71753500 -0.15068200
H                4.42422300 -7.19085000 -0.14294500
H                6.79090800 -6.70791300 -0.13538000
H                8.66102000 -5.06324200 -0.12810800
H                9.45763800 -2.78566400 -0.12339500
H                10.31608100 -0.53437900 -0.11852500
H                9.96069900 1.92972300 -0.11706300
H                8.45923700 3.83905500 -0.11959400
H                6.92911400 5.81154700 -0.12214600
H                5.34106200 7.79325900 -0.12486100
H                -8.61308000 5.07239800 -0.16934000
H                -9.40977900 2.79487100 -0.17405300
H             -10.26823300 0.54358600 -0.17892300
C                -1.13801300 -0.56045400 2.01043000
O                -1.59057800 -0.99583200 3.04332200
C                0.30030100 0.27822000 1.80317400
O                0.68191700 0.96121100 2.75124000

C H N O 0
6-31g*
****
Fe 0
SDD
****

Fe 0
SDD

$NBO plot file=NBO:\COCO $END

作者
Author: sobereva 时间: 2023-2-24 16:31
详细描述怎么操作的，不要光说一句“拖入”

作者
Author: struggle84 时间: 2023-2-24 22:22

sobereva 发表于 2023-2-24 16:31
详细描述怎么操作的，不要光说一句“拖入”

NBO计算结束后，启动Multiwfn，输入.37文件的路径，再输入0后就出现了错误提示。

作者
Author: sobereva 时间: 2023-2-25 03:16

struggle84 发表于 2023-2-24 22:22
NBO计算结束后，启动Multiwfn，输入.37文件的路径，再输入0后就出现了错误提示。

启动Multiwfn后根本不是直接载入.37文件，好好一个字一个字认真看此文
使用Multiwfn绘制NBO及相关轨道
http://sobereva.com/134

作者
Author: struggle84 时间: 2023-2-25 09:33

sobereva 发表于 2023-2-25 03:16
启动Multiwfn后根本不是直接载入.37文件，好好一个字一个字认真看此文
使用Multiwfn绘制NBO及相关轨道
...

好的，谢谢老师

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