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标题: G16计算振动分辨的吸收光谱报错求解决方法 [打印本页]

作者
Author: 铭律凉 时间: 2021-3-11 16:19
标题: G16计算振动分辨的吸收光谱报错求解决方法
本帖最后由铭律凉于 2021-3-12 16:34 编辑

我的操作步骤如下：
1. 计算基态S0的构型，振动频率 opt freq m062x 6-31g**  chk取名为DimerGS.chk
2. 计算激发态S1的构型，振动频率 opt freq=saveNM  m062x 6-31g**  td=(nstates=6, root=1)  chk取名为DimerTDDFT.chk
3. 计算Frank-condon
%oldchk=DimerGS.chk
m062x 6-31g** guess=read freq=(FC,readFC,reacFCHT) geom=allcheck nosymm (本来我的分子也没有对称性）

ForceFCCalc

DimerTDDFT.chk

最后报错如下
-- To: vibronic fundamental state --
Spectrum progression: 0.00%

-- To: single overtones --
Spectrum progression: 0.01%

-- To: combinations of  2 simultaneously excited modes --
Spectrum progression: 0.11%

WARNING: Low progression after class 2. Total convergence =  0.1%.

-- To: combinations of  3 simultaneously excited modes --
WARNING: insufficient num. of quanta (C1) for mode    1
NInts<0 in InToWP.
Error termination via Lnk1e in /home/soft/gaussian16/g16/l718.exe at Thu Mar 11 03:07:18 2021.

请帮我看下为什么

作者
Author: qinxiaodao 时间: 2022-3-26 12:06
楼主解决了吗，求指教

作者
Author: 麦克风是谁 时间: 2026-3-7 13:56
我也是，我是

作者
Author: 麦克风是谁 时间: 2026-3-7 15:02
我是这样的
==================================================
            Calculations of Band Intensities
   ==================================================

-- To: vibronic fundamental state --
Spectrum progression: 15.56%

-- To: single overtones --
Spectrum progression: 40.18%

-- To: combinations of  2 simultaneously excited modes --
Spectrum progression: 62.95%

-- To: combinations of  3 simultaneously excited modes --
NInts<0 in InToWP.
Error termination via Lnk1e in /home/user/g16/l718.exe at Sat Mar  7 13:42:49 2026.
Job cpu time:    0 days  0 hours  1 minutes  5.2 seconds.
Elapsed time:    0 days  0 hours  0 minutes  8.2 seconds.
File lengths (MBytes):  RWF=    18 Int=    0 D2E=    0 Chk=    79 Scr=    1

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