Hi all,
I would like to optimize structure in which 2 dihedrals fixed in their initial values. I have modified coord as follow:
$intdef
# definitions of internal coordinates
769 f 1.0000000000000 tors 162 165 167 188 val= 166.85063
770 f 1.0000000000000 tors 165 167 188 191 val= 246.53136
Also these lines are added into control file:
$constraints
tors C162 C165 O167 P188 start=166.85063 end=166.85063 stepsize=0.0
tors C165 O167 P188 O191 start=246.53136 end=246.53136 stepsize=0.0
I am using TURBOMOLE V6.4 and got this error after first cycle of optimization. The output in GEO_OPT_FAILED file says:
ERROR in statpt step
Please look at the output file statpt.tmpout
statpt (blackbox) : TURBOMOLE V6.4 21
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
2020-10-23 15:30:43.155
this is S T A T P T
hessian and coordinate update for
stationary point search
by barbara unterreiner, marek sierka,
and reinhart ahlrichs
quantum chemistry group
universitaet karlsruhe
germany
Keyword $statpt not found - using default options
*************** Stationary point options ******************
************************************************************
Maximum allowed trust radius: 3.000000E-01
Minimum allowed trust radius: 1.000000E-03
Initial trust radius: 1.500000E-01
GDIIS used if gradient norm < 1.000000E-02
Number of previous steps for GDIIS: 5
Hessian update method: BFGS
*** Convergence criteria ***
Threshold for energy change: 1.000000E-06
Threshold for max displacement element: 1.000000E-03
Threshold for max gradient element : 1.000000E-03
Threshold for RMS of displacement: 5.000000E-04
Threshold for RMS of gradient: 5.000000E-04
************************************************************
Number of symmetry restricted degrees of freedom: 774
Constituted by: 3 translational degrees of freedom
3 rotational degrees of freedom
768 internal degrees of freedom
Any help/comment will be appreciated.
Bests
Zahra
