24小时热门版块排行榜

返回列表

当前主题已经存档。

baxialily

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 14
帖子: 13
在线: 2.7小时
虫号: 629011
注册: 2008-10-17
专业: 电磁场与波

[交流] 【求助】Gaussian03算到这就算不下去了，怎么回事阿

我算到这里就算不下去了，怎么回事？
End of Minotr Frequency-dependent properties file 721 does not exist.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do  146 centers at a time, making 1 passes doing MaxLOS=1.
FoFDir/FoFCou used for L=0 through L=1.
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       8193
NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
Number of processors reduced from  2 to  1 for far-field.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       10.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       10.
      There are 438 degrees of freedom in the 1st order CPHF.
435 vectors were produced by pass  0.
AX will form 435 AO Fock derivatives at one time.
Number of processors reduced from  2 to  1 for far-field.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       11.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       11.
435 vectors were produced by pass  1.
Number of processors reduced from  2 to  1 for far-field.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       11.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       11.
435 vectors were produced by pass  2.
Number of processors reduced from  2 to  1 for far-field.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       10.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       10.
435 vectors were produced by pass  3.
Number of processors reduced from  2 to  1 for far-field.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       9.
435 vectors were produced by pass  4.
Number of processors reduced from  2 to  1 for far-field.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       8.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       7.
435 vectors were produced by pass  5.
Number of processors reduced from  2 to  1 for far-field.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       5.
PrismC:  NFx=    2048 NFxT=       11 NFxU=       6.
writwa

回复此楼

» 猜你喜欢

请问哪里可以代烧带压力的炉子？已经有6人回复
关于合成MIL-125的求助已经有0人回复
物理化学论文润色/翻译怎么收费? 已经有238人回复
双非本硕光催化方向想读博，请各位老师看看我！已经有2人回复
瑞典林雪平大学范立洲课题组现招聘博士后、岗位制博士生已经有0人回复
中国科大仿生界面材料科学全国重点实验室戴懿涛研究员/江雷院士团队招聘科研助理已经有0人回复
中国科大仿生界面材料科学全国重点实验室戴懿涛研究员/江雷院士团队招聘科研助理已经有0人回复
寻求物理化学学报最新的投稿模板！已经有4人回复
投稿咨询已经有7人回复
自科面上散金币祈福已经有61人回复
求问：LATP煅烧应该使用什么容器？已经有0人回复

1楼 2009-05-25 14:15:42

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

pllyf2006

金虫 (著名写手)

应助: 0 (幼儿园)
金币: 1365.2
散金: 1218
帖子: 2132
在线: 40.5小时
虫号: 444043
注册: 2007-10-27
专业: 理论和计算化学

重新提交一次看看

帮顶

[ Last edited by pllyf2006 on 2009-5-25 at 18:31 ]

赞一下

回复此楼

2楼2009-05-25 14:33:17

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

yjcmwgk

禁虫 (文坛精英)

密度泛函·小卒

QC强帖: 38
应助: 165 (高中生)
贵宾: 16.999
金币: 556.2
散金: 39880
红花: 395
沙发: 2
帖子: 10406
在线: 1528.1小时
虫号: 448368
注册: 2007-11-01
专业: 理论和计算化学
管辖: 科研工具资源

★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+3,VIP+0):谢谢 8-21 09:27

这是有错误提示的，错误提示就是最后这个单词：“writwa”，它的意思是临时硬盘区域太小了，Windows不能读写超过两个G的文件。rwf命令就能解决这个问题。参见高斯说明书中"rwf"的用法。
又及：快别用Windows了，建议还是用Linux吧。至少对Gaussian来说，Linux远强于Windows

[ Last edited by yjcmwgk on 2009-5-25 at 14:40 ]

赞一下(11人)

回复此楼

3楼2009-05-25 14:38:15

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖