I want to make a IRC, the transition state have a correct imaginary frequency and direction of vibration, however, the same error message always appear.
no matter i extract this TS structure or from the structure of intial guess to the end . here are the same error.
here are my input file
***,
memory,50,m
file,2,irc
gprint,orbitals
symmetry,nosym
geometry={
XX
XX
XXXXXXXXX
XXXXXXXXX
XXXXXXXXX}
basis=6-31g*
{multi
occ,39
closed,32
natorb,2140.2
wf,72,1,0
state,3
cpmcscf,grad,1.1,spin=0,record=5101.1
print,natorb,civector,micro}
{optg,root=2,saveact=a28.ts
method,qsd}
{optg,method=qsdpath,dir=1,numhess=5,saveact=a28.path}
readvar,a28.ts.act
{optg,method=qsdpath,dir=-1,numhess=5,saveact=a28.path,append}
{table,irc,e_opt
plot,file='a28.plot'}
put,molden,ts.molden
here are my error message
IDIR= 1 requested but starting point is not a stationary point. Gradient norm= 0.11D+00 Step length= 0.80D+01
? Error
? Not a stationary point
? The problem occurs in QSDPATH1
GLOBAL ERROR fehler on processor 0
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