我按照官网提供的 nbo7 安装步骤安装在 gaussian16 后，运行程序时出现了 2070 错误。附上 gaussian 的输入和输出文件、gaunbo6.bat 编译语言。
注：已尝试修改 INT=i4 或 i8、设置 NBOMEM 等。
求助解答一下具体原因和解决办法。
gaunbo6.bat：
@setlocal ENABLEDELAYEDEXPANSION
REM -----------------------------------------------------------------
REM Use this batch script with G09W Revs D.01 and E.01 and with G16W
REM Revs A.03 and B.01. Use the companion gaunbo7.bat batch script
REM with G16W Rev C.01.
REM
REM The following three variables must be set during installation.
REM -----------------------------------------------------------------
REM Set Gaussian interface (g09nbo or g16nbo):
set GAUNBO=g16nbo
REM Set integer length (i4 or i8):
set INT=i8
REM Locate the NBO binaries directory:
set NBOBIN=D:\Software\Gaussian software\Gaussian\G16W\nbo7w\bin
REM Optionally set the amount (in GB, MB, or Mwords) of dynamically
REM allocated memory for the 64-bit Gaussian interface:
REM set NBOMEM=1gb
REM set NBOMEM=512mb
REM set NBOMEM=100mw
set NBOMEM=100mw
REM Optionally enable verbose printing:
REM set NBODTL=verbose
REM ---------------------------------------------------------------
REM Identify executables:
set INTERFACE=%NBOBIN%\%GAUNBO%.%INT%.exe
set NBOEXE=%NBOBIN%\nbo7.%INT%.exe
REM Set environment variables for interface:
set inpfile=%2
set msgfile=%4
set fchkfile=%5
set matfile=%6
REM Perform NBO analysis:
%INTERFACE%
ts1.gjf
(2.99 KB, 下载次数 Times of downloads: 5)
ts1.out
(155.22 KB, 下载次数 Times of downloads: 4)
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发表于 Post on 2023-8-28 21:50:26
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