Output description#
In URVA, results are all written to external files instead of standard output. All output files have the suffix of “.csv” or “.dat”. The execution of URVA will abort if a result file with a duplicated name is found in the current folder. Make sure that current directory is cleaned up before execution.
Energy and derivatives#
Usually the Self-Consistent Field(SCF) energy is calculated and used to construct the potential energy surface along the reaction path.
In order to check this value, the @DATAFILETYPE
must be set to
old
or new
and @ENERGY
must be set to on
.
The unit of SCF energy is Hartree as one of the atomic units(a.u.). In order to calculate first and second derivatives of SCF energy against reaction coordinate/parameter \(\mathbf{s}\), cubic spline fitting is used. For the second derivative of SCF energy, the region between \(\mathbf{s}=-0.1\) and \(\mathbf{s}=+0.1\) is predicted via cubic spline fitting from the information outside this region.
NOTE: 1 Hartree = 627.509 474 kcal/mol
Output files:
energy.csv
SCF energy vs. \(\mathbf{s}\)
energy_1_d.csv
First derivative of SCF energy vs. \(\mathbf{s}\)
energy_2_d.csv
Second derivative of SCF energy vs. \(\mathbf{s}\)
Internal coordinates#
The value of user-defined internal coordinates could be calculated. All types of internal coordinates described in section 2.2.2 are supported.
In order to have this result, @PARM
must be set to GeomOnly
or
All
.
The unit of printed internal coordinates is atomic unit with bohr for distance and radian for angles.
NOTE: 1 Bohr = 0.529177 :math:`AA`; 1 rad = 57.295 8 :math:`^{circ}`
Output file:
q
\(\_\)n.csv
Decomposition of reaction path direction and curvature into internal coordinates#
In order to have this result, @PARM
must be set to All
.
Output files:
eta-q_n.csv
Decomposition of reaction path direction into internal coordinates
kappa-q_n.csv
Decomposition of reaction path curvature into internal coordinates
Generalized vibrational frequency#
For any point on reaction path, we could have \(3N - K - 1\) vibrations, in which \(K\) is the total number of translations and rotations. In URVA, \(K\) takes the value of 6 which excludes the possibility of analysis of reactions like H\(_2\) + H \(\rightarrow\) H + H\(_2\) where the whole reaction complex stays in a linear geometry.
In order to have this result, @VIBRATION
must be set to on
.
Output file:
freq_dmo.csv
Generalized vibrational frequencies vs. \(\mathbf{s}\)
NOTE: Unit of frequencies is :math:`cm^{-1}`.
Scalar curvature#
The original scalar curvature calculated without correction around the
TS region and spike removal will be written to file
originalkappa.dat
.
In order to have this result, @DIRCURV
must be set to on
.
If the CURVCOR and AUTOSMTH modules are used, the corrected curvature
data will be written to merged.dat
.
If RMSPK module is also used, the curvature data after spike removal
will be written to merged-nospk.dat
.
Adiabatic force constant#
The adiabatic force constant of chemical bonds between two atoms along
the reaction path will be written to adiabfc-ka.csv
.
In order to have this result, @ADIABFC
must be set to on
.
In some situations, there might be noise in the result. These noise regions could be nicely removed via cubic spline fitting.
NOTE: Only result of bond length between 2 atoms could make sense.