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标题: TS优化之后读取chk文件跑IRC出现报错 [打印本页]

作者
Author: kexin 时间: 2024-1-25 09:19
标题: TS优化之后读取chk文件跑IRC出现报错
各位前辈好！我在TS优化之后读取chk文件做IRC，出现以下报错信息，TS优化是正常结束的，只有一个虚频且是我想要的，请大家帮忙看看如何解决~

报错信息：
Leave Link  101 at Thu Jan 25 09:03:54 2024, MaxMem=  1610612736 cpu:             2.2 elap:             0.1
(Enter /opt/soft/gauss/g16c01_avx2/g16/l123.exe)
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
------------------------------------------------------------------------
INPUT DATA FOR L123
------------------------------------------------------------------------
GENERAL PARAMETERS:
Rxn path following direction = Forward
Maximum points per path    = 100
Step size                   = 0.100 bohr
Integration scheme          = LQA
Initial Hessian             = ReadFC from chk
Hessian evaluation          = All updating
Hessian updating method    = Bofill
------------------------------------------------------------------------
      ******** Start new reaction path calculation ********
RCFC Option Requested - Data Read From Chk File:
"RE-new9-NO-H2O.chk"
LRWHes =          0  LHess  =    472878
GetHes: LRWHes < LHess!
Error termination via Lnk1e in /opt/soft/gauss/g16c01_avx2/g16/l123.exe at Thu Jan 25 09:03:55 2024.
Job cpu time:    0 days  0 hours  0 minutes  3.3 seconds.
Elapsed time:    0 days  0 hours  0 minutes  0.2 seconds.
File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk= 1000 Scr=    1

输入文件：
%chk=RE-new9-NO-H2O.chk
%nprocshared=32
%mem=12GB
#p bp86/gen pseudo=read 5d guess=read em=gd3bj IRC=(LQA,rcfc,forward,maxpoints=100) geom=check gfinput

TITLE

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[基组]

作者
Author: 王二葛 时间: 2024-1-25 11:29
irc(rcfc) 是 read Cartesian force constants，这要求 .chk 来自上次的频率计算

作者
Author: mfdsrax2 时间: 2024-1-25 13:59
看一下CHK文件保存的结构和IRC的输入是否一致

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