标题: 求助CDFT方法的输入文件写法 [打印本页] 作者Author: wangxm 时间: 2024-9-2 21:05 标题: 求助CDFT方法的输入文件写法 老师好，我需要优化一个共振结构，可是用CDFT方法，作业提交始终有问题。输出文件报错提示输入文件有误，但不明确哪里写的有问题，求指正。
输入文件如下：
charge 1
geometry
H -2.134530000 -3.190179000 0.951915000
H 0.000029000 -4.482662000 1.036067000
H 0.000061000 -3.114813000 2.148468000
H 2.134574000 -3.190182000 0.951750000
H 1.323770000 -3.220645000 -0.605690000
H 11.190228000 -1.530700000 -1.329735000
H 12.092346000 -2.805710000 -0.499666000
H 11.325755000 -1.520904000 0.443585000
H 5.515215000 -3.255531000 0.035582000
H 7.674083000 -4.275484000 -0.138167000
H 9.495156000 -0.339408000 -0.319017000
H 4.110836000 1.495538000 0.191735000
H 3.778201000 -2.289205000 0.188399000
H 2.400403000 0.456666000 0.245047000
C -10.155779000 -4.441165000 -0.343565000
C 10.155779000 -4.441175000 -0.343508000
C -4.947255000 -0.514023000 0.073125000
C -5.011452000 0.912446000 0.072629000
C -6.186844000 1.582184000 -0.045690000
O -7.360881000 0.915335000 -0.155648000
C -7.393384000 -0.450162000 -0.140803000
C -6.205446000 -1.204414000 -0.035160000
C -8.651002000 -1.009930000 -0.241443000
C -8.800902000 -2.410643000 -0.243380000
C -7.614435000 -3.195838000 -0.140286000
C -6.379349000 -2.607358000 -0.041159000
C -6.358317000 3.039680000 -0.053094000
N -10.024115000 -2.992040000 -0.339850000
C -11.215551000 -2.164736000 -0.436469000
C -7.614426000 3.601551000 0.212438000
C -7.778781000 4.981593000 0.222831000
C -6.697324000 5.819623000 -0.036695000
C -5.446904000 5.268053000 -0.312103000
C -5.277042000 3.890438000 -0.323857000
C 5.277065000 3.890462000 -0.323633000
C 5.446942000 5.268075000 -0.311796000
C 6.697375000 5.819614000 -0.036383000
C 7.778829000 4.981557000 0.223065000
C 7.614459000 3.601517000 0.212588000
C -3.722472000 -1.208859000 0.185751000
C -2.466048000 -0.622291000 0.274360000
C -0.000007000 -0.673626000 0.386661000
C -1.250391000 -1.326167000 0.372535000
C -1.248707000 -2.836763000 0.420968000
C 0.000026000 -3.390791000 1.087874000
C 1.248710000 -2.836750000 0.420884000
C 1.250386000 -1.326154000 0.372495000
C 11.215558000 -2.164747000 -0.436299000
N 10.024072000 -2.992052000 -0.340313000
C 6.358338000 3.039676000 -0.052951000
C 6.379327000 -2.607364000 -0.041342000
C 7.614408000 -3.195847000 -0.140533000
C 8.800872000 -2.410655000 -0.243675000
C 8.650985000 -1.009941000 -0.241602000
H -1.323852000 -3.220686000 -0.605590000
H -2.400398000 0.456654000 0.245040000
H -3.778224000 -2.289208000 0.188539000
H 8.458372000 2.954440000 0.419340000
C 6.205432000 -1.204419000 -0.035286000
C 7.393373000 -0.450170000 -0.140907000
O 7.360882000 0.915329000 -0.155652000
C 6.186852000 1.582180000 -0.045638000
H 8.755506000 5.403035000 0.436591000
H 6.827888000 6.896709000 -0.029642000
H 4.602165000 5.913533000 -0.527886000
H 4.303006000 3.480371000 -0.564808000
C 5.011456000 0.912445000 0.072650000
C 3.722460000 -1.208855000 0.185667000
C 2.466044000 -0.622280000 0.274321000
C 4.947248000 -0.514024000 0.073061000
H -4.302992000 3.480320000 -0.565030000
H -4.602126000 5.913488000 -0.528254000
H -6.827827000 6.896720000 -0.030020000
H -8.755449000 5.403095000 0.436353000
H -8.458340000 2.954495000 0.419252000
H -11.190157000 -1.531266000 -1.330323000
H -12.092373000 -2.805693000 -0.499409000
H -11.325738000 -1.520319000 0.442986000
H -5.515235000 -3.255527000 0.035735000
H -7.674113000 -4.275476000 -0.137922000
H -9.495166000 -0.339396000 -0.318923000
H -4.110826000 1.495541000 0.191668000
H 9.620937000 -4.890443000 -1.187154000
H 11.208287000 -4.701099000 -0.434784000
H 9.776564000 -4.880927000 0.585327000
H -11.208333000 -4.701086000 -0.434312000
H -9.621383000 -4.890115000 -1.187675000
H -9.776044000 -4.881242000 0.584894000
Cl -0.000037000 1.093469000 0.365141000
end
basis
* library 6-31+G**
end
dft
xc m06-2x
cdft 20 20 charge 1.0 pop becke
noautosym
convergence nolevelshifting
end
TASK dft optimize
报错信息如下： warning:::::::::::::: from_environment
NWCHEM_BASIS_LIBRARY set to: </opt/QC/NWChem/nwchem-6.8.1/src/data>
but file does not exist !
using .nwchemrc or compiled library
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-31+G** on all atoms
------------------------------------------------------------------------
dft_input: unknown directive 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
99: noautosym
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation