求助CDFT方法的输入文件写法

wangxm · 发表于 Post on 2024-9-2 21:05:11

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

For further details see manual section:

0:0:dft_input: unknown directive:: -1
(rank:0 hostname:ibcn11 pid:45472):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0

sobereva · 发表于 Post on 2024-9-3 12:05:10

参考文中的例子
谈谈约束性DFT(CDFT)
http://sobereva.com/271（http://bbs.keinsci.com/thread-535-1-1.html）

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[NWChem] 求助CDFT方法的输入文件写法