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

yml956

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 16.5
帖子: 27
在线: 10.4小时
虫号: 1517920
注册: 2011-11-30

[求助] The problem occurs in zmatrix，molepro的错误提示

1

                                       ***  PROGRAM SYSTEM MOLPRO  ***
                     Copyright, University College Cardiff Consultants Limited, 2008

                                 Version 2010.1 linked 28 Oct 2012 19:03:37

**********************************************************************************************************************************
LABEL *
Linux-2.6.18-308.el5xen/cast(x86_64) 64 bit mpp version                               DATE: 10-Dec-11       TIME: 09:46:03
**********************************************************************************************************************************

SHA1:          fd122acbd35ef3619fab5330ac0556b6c1fa4be2
**********************************************************************************************************************************
SETTING R             =       1.20000000  BOHR
SETTING THETA       =       30.00000000  DEGREE
Faulty geometry input, specified line:
Q
H1
R
Your input contained                      3  fields,
  but there should have been                      5

Z matrix    Current Z-matrix
========

Records: 700.0 700.0
Maximum, total, and current numbers of geometry points 100 0 0
Orientation using atomic masses

#    Tag    N1 Distance  N2 Angle    N3 Angle       J

1  1 X
2  2 H1    0          0          0
3  3 Q    0  ? Error
? Too few geometry parameters given on zmatrix line
? The problem occurs in zmatrix

GLOBAL ERROR fehler on processor 0

刚刚开始学习还不是很会看输出文件，请问哪位大师知道这是什么原因

回复此楼