版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

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

wangkaibo123

荣誉版主 (职业作家)

kerry

专家经验: +726
应助: 1928 (讲师)
贵宾: 0.598
金币: 7869.1
散金: 10156
红花: 100
帖子: 3780
在线: 1007.1小时
虫号: 2088618
注册: 2012-10-26
性别: GG
专业: 抗肿瘤药物药理
管辖: 药学

[求助] 计算ECD出错，请求解决办法谢谢已有2人参与

计算ecd输出log文件如下错误，请问怎么解决，谢谢
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP= 16 NPass=  24 NMax= 17.
CISAX will form 17 AO SS matrices at one time.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 13.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat=    9 NSing=    0.
New state    1 was old state    4
New state    3 was old state    1
New state    4 was old state    10
New state    5 was old state    14
New state    6 was old state    12
New state    7 was old state    3
New state    10 was old state    13
New state    11 was old state    6
New state    12 was old state    5
New state    13 was old state    18
New state    14 was old state    7
New state    15 was old state    28
New state    16 was old state    34
New state    17 was old state    16
New state    18 was old state    15
New state    19 was old state    11
New state    20 was old state    44
New state    21 was old state    26
New state    22 was old state    17
New state    23 was old state    20
New state    24 was old state    19
New state    25 was old state    24
New state    26 was old state    23
New state    27 was old state    22
New state    28 was old state    21
New state    29 was old state    74
New state    30 was old state    46
New state    31 was old state    70
New state    32 was old state    58
New state    33 was old state    25
New state    34 was old state    48
New state    35 was old state    36
New state    36 was old state    69
New state    37 was old state    40
New state    38 was old state    47
New state    40 was old state    35
New state    41 was old state    56
New state    42 was old state    31
New state    43 was old state    30
New state    44 was old state    32
New state    45 was old state    33
New state    46 was old state    29
New state    47 was old state    76
New state    48 was old state    94
New state    49 was old state    72
New state    50 was old state    52
New state    52 was old state    71
New state    53 was old state    42
New state    54 was old state    41
New state    55 was old state    75
New state    56 was old state    37
New state    57 was old state    38
New state    58 was old state    50
New state    59 was old state    57
New state    60 was old state    54
New state    61 was old state    62
New state    62 was old state    53
New state    63 was old state    55
New state    64 was old state    82
New state    65 was old state    49
New state    66 was old state    64
New state    67 was old state    92
New state    68 was old state    63
New state    69 was old state    80
New state    70 was old state    60
New state    71 was old state    59
New state    72 was old state    61
New state    73 was old state 100
New state    74 was old state    68
New state    75 was old state    67
New state    76 was old state    65
New state    77 was old state    88
New state    78 was old state    84
New state    79 was old state    87
New state    80 was old state    66
New state    81 was old state    91
No map to state    82
New state    83 was old state    27
New state    84 was old state    99
No map to state    85
New state    86 was old state    43
New state    87 was old state    86
New state    88 was old state    83
New state    89 was old state    79
New state    90 was old state    96
New state    91 was old state    90
New state    92 was old state    95
New state    93 was old state    45
New state    94 was old state    89
New state    95 was old state    85
New state    96 was old state    77
No map to state    97
No map to state    98
No map to state    99
No map to state 100
Excitation Energies [eV] at current iteration:
Root    1 :    2.000675156810561
Root    2 :    2.486423948603634
Root    3 :    2.505732354568755
Root    4 :    2.646963743047424
Root    5 :    2.821544095583818
Root    6 :    2.921506432996899
Root    7 :    2.941241622424656
Root    8 :    2.951357680764246
Root    9 :    2.991756492856800
Root    10 :    3.195474796355566
Root    11 :    3.212520897663110
Root    12 :    3.232151165835580
Root    13 :    3.351080419103773
Root    14 :    3.706640672191460
Root    15 :    4.026412957468033
Root    16 :    4.156959126597187
Root    17 :    4.245568008814246
Root    18 :    4.247998476739885
Root    19 :    4.265694394232679
Root    20 :    4.274889005620115
Root    21 :    4.344083410308818
Root    22 :    4.548558858705961
Root    23 :    4.597781009680696
Root    24 :    4.602719930344507
Root    25 :    4.664649841171502
Root    26 :    4.714224187672270
Root    27 :    4.773739639223598
Root    28 :    4.816111570747545
Root    29 :    4.819303530478352
Root    30 :    4.852124383000128
Root    31 :    4.971286154038867
Root    32 :    5.005480318407746
Root    33 :    5.093907667691453
Root    34 :    5.128274442914431
Root    35 :    5.148850911248678
Root    36 :    5.180497942542988
Root    37 :    5.191577495894823
Root    38 :    5.207970495958445
Root    39 :    5.245449196994073
Root    40 :    5.261464449266805
Root    41 :    5.276662606600314
Root    42 :    5.293618163331117
Root    43 :    5.328964842948588
Root    44 :    5.333188144616248
Root    45 :    5.339655317795204
Root    46 :    5.346874067345240
Root    47 :    5.505085356804560
Root    48 :    5.511181440838540
Root    49 :    5.528201631680966
Root    50 :    5.545796259393151
Root    51 :    5.559172494344505
Root    52 :    5.577135106115621
Root    53 :    5.577538472533460
Root    54 :    5.594339213589421
Root    55 :    5.604453699949936
Root    56 :    5.631841048930457
Root    57 :    5.644134370021890
Root    58 :    5.663775263617174
Root    59 :    5.678876875116933
Root    60 :    5.692604269616581
Root    61 :    5.700709508973492
Root    62 :    5.717401011691415
Root    63 :    5.782610380048925
Root    64 :    5.811459551696244
Root    65 :    5.825433690753294
Root    66 :    5.833575667904753
Root    67 :    5.841086614685516
Root    68 :    5.852099040797002
Root    69 :    5.891623575000282
Root    70 :    5.903482929774745
Root    71 :    5.905847130429555
Root    72 :    5.910415518230401
Root    73 :    5.917213354893877
Root    74 :    5.967732208522289
Root    75 :    5.967943998585618
Root    76 :    5.986825191580022
Root    77 :    5.995497210957501
Root    78 :    6.006621809752886
Root    79 :    6.034368223852514
Root    80 :    6.042922009801642
Root    81 :    6.054734483840686
Root    82 :    6.071228173438608
Root    83 :    6.089177231541835
Root    84 :    6.108465907686154
Root    85 :    6.124005296621914
Root    86 :    6.142207998848845
Root    87 :    6.171161866588037
Root    88 :    6.178178930771812
Root    89 :    6.190184849612374
Root    90 :    6.190901366871831
Root    91 :    6.192971220569700
Root    92 :    6.201708253049475
Root    93 :    6.254423938914206
Root    94 :    6.288685351740476
Root    95 :    6.306157101676242
Root    96 :    6.307285860040444
Root    97 :    6.311642798782271
Root    98 :    6.313938769988121
Root    99 :    6.320900230269576
Root 100 :    6.321673086392051
Iteration    2 Dimension 600 NMult 600
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP= 16 NPass=  12 NMax= 17.
CISAX will form 17 AO SS matrices at one time.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 13.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 13 NSing=    0.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP= 16 NPass=  12 NMax= 17.
CISAX will form 17 AO SS matrices at one time.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 17.
NMat= 17 NSing= 13.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 17 NSing=    0.
NMat= 13 NSing=    0.
DiagDN has N= 600 LTot=  1832 but NE2= 299 cannot use DSYEVD.
DiagDN has N= 600 LTot=  1832 but NE2= 299 cannot use DSYEVD.
Renormalizing I= 95 Err= 4.89D-03
Renormalizing I= 96 Err= 5.86D-03
Renormalizing I= 97 Err= 3.15D-03
Renormalizing I= 98 Err= 2.88D-03
Renormalizing I= 99 Err= 2.90D-03
Renormalizing I=100 Err= 6.82D-03
Erroneous write. Write -1 instead of 240.
fd = 5
orig len = 240 left = 240
g_write

回复此楼

» 猜你喜欢

钴酸锂半电池小倍率容量上不去已经有1人回复
吉林大学材料物理本科生求问调剂信息已经有23人回复
物理化学论文润色/翻译怎么收费? 已经有148人回复
在职博后不能申请博后基金了，那么在职博后意义何在？已经有2人回复
青岛大学化学化工学院分子测量学研究院2026年招收博士研究生已经有0人回复
香港科技大学（广州）诚招电催化方向博士生（2026秋入学）已经有0人回复
2026第二届光电子与半导体器件前沿技术研讨会——光电子赋能·半导体创芯！已经有1人回复
光电子赋能·半导体创芯！已经有1人回复
光电子赋能·半导体创芯！已经有0人回复
求助Cu2+1O的CIF文件(PDF: 05-0667) 已经有1人回复
QE计算电声耦合的时候报错Error in routine lambda (100)wrong or too many modes 已经有2人回复

» 本主题相关价值贴推荐，对您同样有帮助:

gaussian输入文件的内坐标输出形式已经有9人回复
急急急，求助gaussian问题~散金币，第一次发不知道要给多少金币已经有4人回复
Gaussian计算的原理已经有15人回复
基组or结构问题，B3lyp优化成功，B3PW91/WB97XD优化全出错已经有16人回复
高斯计算的时候，批量提交td文件的脚本。已经有3人回复
G2方法的输入如何写已经有16人回复
ArcGIS字段计算器Python脚本出错，帮我检查下，谢谢！已经有13人回复
请教用gaussian做过ECD的高手，谢谢已经有10人回复
二重态分子吸收光谱计算用什么方法？已经有6人回复
gauss计算的频率是简正模式吗？那红外光谱怎么得到的？已经有11人回复
安捷伦6890N ECD检测器，进正己烷（色谱纯）后，有一个很大的峰？已经有4人回复
fortran编程过程出错了麻烦给解决一下谢谢！！已经有5人回复
求Gaussian高手指点（寻找过渡态）！！已经有12人回复
关于TD-DFT优化构型并计算频率的问题已经有12人回复
Gaussian 09 计算机内存已经有5人回复
TD-DFT计算CD光谱问题已经有12人回复

Domyallbesttohaveahappylife.

1楼 2015-06-14 18:57:05

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

xzhfood

荣誉版主 (著名写手)

应助: 5 (幼儿园)
贵宾: 22.859
金币: 712.2
散金: 31
红花: 23
帖子: 1820
在线: 837小时
虫号: 6596
注册: 2003-04-11
专业: 食品科学基础

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★
wangkaibo123: 金币+10, ★★★很有帮助 2015-06-15 18:10:57

引用回帖:

7楼: Originally posted by wangkaibo123 at 2015-06-15 15:37:14
geom=connectivity 这个不需要吗？...

我一般不用，计算很顺利。

赞一下

回复此楼

8楼2015-06-15 17:21:15

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 13 个回答

czyzsu

专家顾问 (文坛精英)

专家经验: +3701
应助: 3306 (副教授)
贵宾: 1
金币: 307071
散金: 2465
红花: 685
帖子: 28463
在线: 7387.4小时
虫号: 150213
注册: 2005-12-29
专业: 化学生物学与生物有机化学
管辖: 有机交流

【答案】应助回帖

★ ★
感谢参与，应助指数 +1
gmy1990: 金币+2, 感谢应助 2015-06-16 19:07:57

Erroneous write. Write -1 instead of 240.
fd = 5
orig len = 240 left = 240
g_write
-----------------
从以上错误推测估计你的计算要写很大的rwf，需要很多的空间。如果在windows下计算出错，楼主请转到linux下计算估计就解决这个出错的问题了。如果在linux下出错，那么给rwf文件夹留够足量的空间。
在windows里可以把rwf文件进行设置，比如：%rwf=1.rwf,2gb,2.rwf,2gb,3.rwf,2gb,4.rwf,2gb,5.rwf,-1
Have a fun！

赞一下

回复此楼

2楼2015-06-14 19:44:16

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

wangkaibo123

荣誉版主 (职业作家)

kerry

专家经验: +726
应助: 1928 (讲师)
贵宾: 0.598
金币: 7869.1
散金: 10156
红花: 100
帖子: 3780
在线: 1007.1小时
虫号: 2088618
注册: 2012-10-26
性别: GG
专业: 抗肿瘤药物药理
管辖: 药学

引用回帖:

2楼: Originally posted by czyzsu at 2015-06-14 19:44:16
Erroneous write. Write -1 instead of 240.
fd = 5
orig len = 240 left = 240
g_write
-----------------
从以上错误推测估计你的计算要写很大的rwf，需要很多的空间。如果在windows下计算出错，楼主请转到l ...

是在linux 系统下计算的，请问怎么在输入文件里指定足够的空间？谢谢

赞一下

回复此楼

Domyallbesttohaveahappylife.

3楼2015-06-14 20:31:03

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

czyzsu

专家顾问 (文坛精英)

专家经验: +3701
应助: 3306 (副教授)
贵宾: 1
金币: 307071
散金: 2465
红花: 685
帖子: 28463
在线: 7387.4小时
虫号: 150213
注册: 2005-12-29
专业: 化学生物学与生物有机化学
管辖: 有机交流

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
wangkaibo123: 金币+50, ★★★很有帮助 2015-06-14 22:51:40
gmy1990: 金币+2, 感谢应助 2015-06-16 19:08:11

你看输出文件最后倒数第二行，例如 File lengths (MBytes): RWF= 426 ，这个RWF文件大小，就可以预知RWF的大小了。
linux下将rwf文件劈裂，%rwf=1.rwf, 2gb, 2.rwf, 2gb, 3.rwf, 2gb, 4.rwf, 2gb, 5.rwf, -1。1~4每个rwf文件2gb，5.rwf文件将写硬盘剩余空间。如果还是不清楚的话，请直接参考G09使用说明书。

赞一下

回复此楼