MOLPRO

43 VIBRATIONAL FREQUENCIES (FREQUENCIES) 335
FREQREC=record
TASKREC=record
READ
READ|START=record
RESTART
RESTART=record
LOW=value
STEP=value
MAXTASK=value
MAXCPU=value
NEW
PROJECT
NOPROJECT
PRINT=value
DEBUG
SCALE=value
Save frequencies and normal modes to record (default 5400.2) This
information is used, e.g., by the VSCF/VCI program.
Save task information in numerical hessian calculation to the given
record. This information is required for a restart of a numerical hessian
calculation. By default, the information is saved on record 5500.2.
Read hessian from default hessian record.
Use hessian from previously saved on record. If the hessian has been
computed for the current method and geometry already, it is used by
default.
Attempt to restart a previous numerical frequency/hessian calculation
using default task record.
Attempt to restart a previous numerical frequency/hessian calculation
using task record record.
Threshold for printing low frequencies in cm −1 . If this option is given,
frequencies below the given value are not printed. By default, all
frequencies are printed.
Determines the step size of the numerical differentiation of the energy
or the gradient. The default step size is 0.01 a.u.
Stop the calculation if the number of tasks is exceeded (the calculation
can be restarted later).
Stop the calculation if the given CPU-time (in sec) exceeded (the calculation
can be restarted later).
Recompute hessian, even if a hessian is already available.
Project rotations and translations out of the hessian (default).
Don’t project rotations and translations out of the hessian.
Print option. If value is greater or equal to zero, the hessian and other
information is printed (default −1).
Print Debug information, same as PRINT=1.
Scaling factor for frequencies. The scaled frequencies are used to
compute the ZPE and thermodynamic properties.
For compatibility with older MOLPRO versions many of the options can also be set using directives,
as described in the following sections.
43.2 Printing options (PRINT)
PRINT,options
This directive can be used to control the output:
The following options can be given:
HESSIAN
LOW
Print the force constant matrix (hessian) i.e. the second derivative
matrix of the energy and the mass weighted hessian matrix.
Print low vibrational frequencies (i.e. the 5 or 6 frequencies belonging
to rotations and translations) and their normal modes (default;
LOW=-1 suppresses the print).