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标题: l301错误-IBasis= 84 is unrecognized in AtmBas-未知原因求助 [打印本页]

作者
Author: jyl2 时间: 2024-8-29 16:07
标题: l301错误-IBasis= 84 is unrecognized in AtmBas-未知原因求助
新手小白求助一下靴靴
使用版本画图gv6 linux超算计算一直出现l301错误-IBasis= 84 is unrecognized in AtmBas-未知原因
尝试使用其他基组可行

坐标
#p ub3lyp geom=connectivity def2svp denfit empiricaldispersion=gd3
integral=grid=ultrafine notestmo scf=(varacc,maxcycle=256) svpfit test

Title Card Required

0 5
Mn                0.00000100 0.00000300 -0.18575200
N                -1.39197300 1.40414700 -0.50499600
C                -1.16543400 2.76050300 -0.58215200
C                -2.74800800 1.22922500 -0.38209500
C                -2.43140100 3.46269700 -0.54119500
C                -3.40792400 -0.00394200 -0.28150200
C                -3.40633400 2.52000700 -0.39842000
C                1.15970200 2.76276800 -0.58858900
H                -2.51933900 4.54522600 -0.60131600
C                -2.74554900 -1.23491800 -0.39046000
H                -4.48218800 2.65845900 -0.31879400
C                2.42491000 3.46705100 -0.55907100
N                1.38881400 1.40713600 -0.50690500
C                -3.40216600 -2.52634000 -0.41869300
N                -1.38881200 -1.40711000 -0.50698900
C                3.40216700 2.52636100 -0.41851700
H                2.51085100 4.54939900 -0.62511800
C                2.74555100 1.23493700 -0.39038100
C                -2.42490900 -3.46702000 -0.55931000
H                -4.47848800 -2.66633200 -0.34749600
C                -1.15970100 -2.76273600 -0.58877300
H                4.47848800 2.66635100 -0.34730300
C                3.40792500 0.00395200 -0.28150900
H                -2.51085000 -4.54936400 -0.62543800
C                2.74800900 -1.22920700 -0.38219000
C                1.16543600 -2.76047200 -0.58234500
C                3.40633800 -2.51998600 -0.39861900
N                1.39197300 -1.40412100 -0.50509100
C                2.43140300 -3.46266700 -0.54145100
H                4.48219300 -2.65844200 -0.31901700
H                2.51934200 -4.54519200 -0.60165400
Cl                0.00001000 -0.00004600 2.13161600
N                0.00362100 -3.38787900 -0.64023900
N                -0.00361900 3.38791400 -0.64000700
C                -4.87354600 -0.00607500 0.01785400
C                -5.82819700 0.03265400 -1.01642100
C                -5.27392500 -0.04981100 1.37211300
C                -7.18864600 0.03121100 -0.67761300
C                -6.64293600 -0.04873300 1.66431100
C                -7.61583800 -0.00617700 0.65544800
H                -7.93358000 0.05877700 -1.47850700
H                -6.95959100 -0.08370100 2.71122600
C                4.87354600 0.00606700 0.01785000
C                5.82819900 -0.03243800 -1.01642800
C                5.27391700 0.04956100 1.37212000
C                7.18864800 -0.03100000 -0.67761500
C                6.64292500 0.04849300 1.66432200
C                7.61583400 0.00617000 0.65545300
H                7.93358600 -0.05839400 -1.47851100
H                6.95957600 0.08328100 2.71124400
C                4.24074200 0.10849900 2.47227700
H                3.63332600 1.02569400 2.40450500
H                3.51869900 -0.72055300 2.40443100
H                4.70999300 0.07998500 3.46604800
C                5.38779500 -0.07017600 -2.46000300
H                4.77162500 -0.96060500 -2.66590200
H                4.76425000 0.80386700 -2.70929700
H                6.24810700 -0.08381300 -3.14461800
C                9.08341300 -0.02386800 1.00721800
H                9.31401000 0.67028600 1.83091100
H                9.38768600 -1.03151400 1.34019300
H                9.71485700 0.24417800 0.14680100
C                -4.24076200 -0.10905500 2.47226700
H                -3.63362600 -1.02643500 2.40446700
H                -3.51846800 0.71978000 2.40444700
H                -4.71000400 -0.08044000 3.46603900
C                -5.38778700 0.07062300 -2.45998900
H                -4.77161400 0.96108300 -2.66574600
H                -4.76424400 -0.80338200 -2.70942000
H                -6.24809700 0.08437200 -3.14460500
C                -9.08342000 0.02389600 1.00719700
H                -9.31400100 -0.67002900 1.83108500
H                -9.38773800 1.03163000 1.33987200
H                -9.71484600 -0.24441400 0.14684700

报错

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作者
Author: imasen 时间: 2024-8-29 21:31
先给你的关键词改成

#p b3lyp/def2svp em=gd3

复制代码

再试一下。

作者
Author: sobereva 时间: 2024-8-30 07:59
绝对不要写一堆乱七八糟毫无意义的关键词，好好看下文
常见的多余的和被滥用的Gaussian关键词
http://sobereva.com/331（http://bbs.keinsci.com/thread-3460-1-1.html）

当前有意义的仅仅是#p b3lyp/def2svp em=gd3，多写一堆你根本不知道干嘛的关键词纯属自找麻烦
不要从网上不靠谱的地方看一些乱七八糟的关键词写法，或是从一知半解的师兄师姐那里学一堆错误用法

另建议看
谈谈学量子化学如何正确地入门
http://sobereva.com/355（http://bbs.keinsci.com/thread-4447-1-1.html）
北京科音初级量子化学培训班（http://www.keinsci.com/workshop/KEQC_content.html）

作者
Author: jyl2 时间: 2024-9-30 11:11
各位老师请问求过渡态可以不可以先这样操作
第一步 #p opt=(calcfc,ts,noeigen) conv帧结构保存
第二步 conv帧结构进行，freq振动分析

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