计算化学公社

标题: 计算振动分辨光谱，输入文件输出文件的疑问 [打印本页]

作者
Author: yirantian 时间: 2022-7-5 13:20
标题: 计算振动分辨光谱，输入文件输出文件的疑问
首先用下面的输入文件优化S1激发态并做振动分析，saveNM关键词使得激发态振动信息存到chk里。INCAR.com文件内容如下%chk=PXZ-TRZ-S1-freq.chk
%mem=3000MW
# cis(root=1)/6-31g** opt freq=saveNM

anisole S1

0 1
N                4.46365200 0.08997500 0.00007000
C                3.68473600 1.17516000 -0.00007000
N                2.34865400 1.14125700 -0.00008300

……

之后做优化基态，并作基态的振动分析。INCAR.com文件内容如下
%chk=PXZ-TRZ-freq.chk
%mem=3000MW
# M062X/6-31g** opt freq=FC nosym

anisole S0

0 1
N                4.46365200 0.08997500 0.00007000
C                3.68473600 1.17516000 -0.00007000
N                2.34865400 1.14125700 -0.00008300
C                1.80282600 -0.07641500 0.00002400
……
H                -4.14446100 0.16783200 -4.55854600
H                -2.85391000 -0.18265900 -2.48503900

C:\Users\yrtia\Desktop\PXZ-TRZ-S1-freq.chk

但是最后INCAR.log文件没有算出想要的结果，
最后几行是这样的。请问是什么原因呢，是因为第二个输入文件的路径写错了嘛
         Generation of the Franck-Condon spectrum

**********************************************************************

   ==================================================
            Information on the Simulation
   ==================================================

Type of Spectroscopy: ONE-PHOTON ABSORPTION
Model applied to the transition: ADIABATIC HESSIAN
Approx. of the electronic transition dipole moment: FC
Temperature effect are not taken into account.

   ==================================================
               Treatment of Input Data
   ==================================================
Data for initial state taken from current calculation.
Data for final state taken from checkpoint file "C:UsersyrtiaDesktopPXZ-TRZ-S1-freq.chk"
Error termination in NtrErr:
ntran open failure returned to fopen.

作者
Author: sobereva 时间: 2022-7-6 03:01

Data for final state taken from checkpoint file "C:UsersyrtiaDesktopPXZ-TRZ-S1-freq.chk"
Error termination in NtrErr:
ntran open failure returned to fopen.

明显是打开不开文件
检查chk文件设的路径

欢迎光临计算化学公社 (http://bbs.keinsci.com/)