用Gaussian 生成的NBO plot文件里面没有NLMO轨道信息

sihe1985 · 发表于 Post on 2024-4-24 16:29:41

想用Multiwfn绘制NLMO轨道图，但用Gaussian 生成的NBO plot文件里面没有NLMO轨道信息生成.39文件大小为0,
同样的方法试了一个小分子，又可以生成NLMO轨道信息的.39文件。
请教一下是什么原因？该怎么解决

输入文件：
%nprocshared=8
%chk=m062x-def2-svp-smd-Al-Al-trans-2PMe2-2nor-2NMes-nbo-plot.chk
%mem=4GB
#p m062x/def2svp  pop=nboread  scrf=(solvent=toluene,smd)

Title Card Required

0 1
P                -1.57758400 -3.08586800 0.51149800
Al             -1.01090900 -0.73002700 1.18217800
N                -2.70706900 -0.30282800 0.33646500
C                -2.03088600 -4.27593900 1.83892700
C                -0.50409000 -4.09847900 -0.57562200
C                -3.09448200 1.05338900 0.17167700
C                -3.53444200 1.79634900 1.28543600
C                -3.87695200 3.14289000 1.11528500
H                -4.21990900 3.71074900 1.98439700
C                -3.80163000 3.77520200 -0.12667000
C                -3.36347500 3.01876900 -1.21899600
H                -3.29659900 3.49179800 -2.20383700
C                -3.00238600 1.67473900 -1.09416600
P                0.79169300 2.41718900 -0.43027200
Al                0.85642500 -0.12090200 -0.44593800
N                2.72672600 0.11051500 -0.10269300
C                3.24368700 1.37446800 -0.04923600
C                2.54141100 2.54661700 -0.17363100
C                3.48780800 3.67529300 0.20631300
H                3.20107300 4.67978000 -0.13158800
C                3.74797100 3.55987300 1.73593500
H                4.35903000 4.40133900 2.09593900
H                2.80857800 3.55761100 2.30502400
C                4.52299000 2.21752300 1.84633300
H                4.00087900 1.46572000 2.45374400
H                5.52138100 2.36367100 2.28236700
C                4.65807000 1.75501300 0.36265800
H                5.42659200 0.99169400 0.19362400
C                4.81111500 3.11191100 -0.34614100
H                5.69844700 3.66812900 -0.00643000
H                4.81465500 3.03212000 -1.44208700
C                0.35558100 3.38488700 -1.92639200
C                -0.09871900 3.31102000 0.89832100
C                3.61528700 -1.00052400 -0.16742400
C                4.42975300 -1.18633800 -1.30520600
C                5.29008400 -2.28428800 -1.35465000
H                5.91582700 -2.42444100 -2.24077800
C                5.35908000 -3.21525700 -0.31309300
C                4.52294400 -3.02770300 0.78809200
H                4.55110300 -3.74938300 1.60922500
C                3.64938300 -1.93802400 0.88148100
C                -3.40635400 -1.28850600 -0.28513300
C                -3.04810700 -2.61502900 -0.35590600
C                -4.24516100 -3.36922800 -0.91417900
H                -4.03582500 -4.36276100 -1.33195500
C                -5.36001600 -3.34657600 0.17064800
H                -4.99885000 -3.74406500 1.12889400
H                -6.22501000 -3.95212600 -0.13970000
C                -5.72851000 -1.83891100 0.24460700
H                -6.78550600 -1.67058100 -0.00612000
H                -5.54898900 -1.39728100 1.23458800
C                -4.81912700 -1.18923900 -0.84272100
H                -5.13831400 -0.18906900 -1.15955600
C                -4.78913900 -2.31132300 -1.89521200
H                -5.79005100 -2.55249400 -2.28554800
H                -4.09894000 -2.10768800 -2.72527200
H                -1.12062200 -4.60049400 2.36492300
H                -2.69106100 -3.77992700 2.56385400
H                -2.53848400 -5.16094000 1.42730800
H                0.44840200 -4.30902900 -0.06680900
H                -0.99230800 -5.04910800 -0.83925600
H                -0.29452300 -3.52264800 -1.48599000
H                0.10793200 2.82733100 1.86260400
H                0.20782600 4.36777400 0.93587100
H                -1.18051200 3.25593400 0.70063800
H                0.73874400 4.41310700 -1.84599400
H                0.79348500 2.90638000 -2.81302800
H                -0.73819600 3.41749400 -2.03292800
C                4.34830700 -0.22151000 -2.45647800
H                4.78558600 0.75698600 -2.20181300
H                4.88203200 -0.61097600 -3.33317700
H                3.29964700 -0.03402300 -2.73627700
C                2.75035700 -1.78840600 2.07870200
H                3.10613400 -2.40426800 2.91563500
H                2.68157000 -0.74257600 2.40875000
H                1.71907300 -2.10758600 1.84775000
C                6.31700800 -4.37570700 -0.37926000
H                6.36465300 -4.79694400 -1.39355000
H                7.33764900 -4.06195000 -0.10820300
H                6.02262800 -5.17748300 0.31143700
C                -3.64244500 1.15348900 2.64162300
H                -4.21674600 1.78770200 3.32999700
H                -4.12876500 0.16955400 2.57693000
H                -2.64712300 0.98617100 3.08573100
C                -2.53250200 0.89673300 -2.29403800
H                -1.69597200 0.22764000 -2.03799300
H                -3.33514500 0.25626400 -2.69551300
H                -2.21579700 1.57090400 -3.10210200
C                -4.17178100 5.22529400 -0.29787600
H                -3.31477200 5.81415100 -0.65917600
H                -4.98080700 5.34496400 -1.03410700
H                -4.50882900 5.66651700 0.64961700

$NBO plot file=Al-Al-trans-2PMe2-2nor-2NMes-nbo-plot $END

小分子的可以
%chk=C2H4-nbo-plot.chk
%mem=200mb
%nproc=2
#p  m062x/def2svp  pop=nboread  scrf=(solvent=toluene,smd)

Title Card Required

0 1
C                0.55788008 -0.29986053 0.00000000
H                1.09104383 -1.22756545 0.00000000
H                -0.51211992 -0.29986053 0.00000000
C                1.23315439 0.87511677 0.00000000
H                0.69999064 1.80282169 0.00000000
H                2.30315439 0.87511677 0.00000000

$NBO plot file=C2H4-nbo-plot $END

sobereva · 发表于 Post on 2024-4-24 18:59:26

看输出文件内容判断原因
NBO 3.1在某些情况下有bug，导致做不了NLMO。要么用更新的NBO，或者如果不是非用NLMO不可，可以用Multiwfn产生定域化轨道讨论问题
Multiwfn的轨道定域化功能的使用以及与NBO、AdNDP分析的对比
http://sobereva.com/380（http://bbs.keinsci.com/thread-6053-1-1.html）

sihe1985 · 发表于 Post on 2024-4-25 08:36:02

sobereva 发表于 2024-4-24 18:59
看输出文件内容判断原因
NBO 3.1在某些情况下有bug，导致做不了NLMO。要么用更新的NBO，或者如果不是非用N ...

谢谢 Sob老师的回复

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