[molpro-user] computing thermodyanmical properties using the frequencies stored in the .wfu file
george
george.iitm at gmail.com
Tue Jan 6 15:28:41 GMT 2015
Hi all
I want to compute thermodynamical properties of a molecule with
c2h symmetry with "themo" keyword. First I did compute optimization
followed by frequencies specifying integral and wavefunction file at the
top of the input file.
After this, I did a single point calculation at optimal geometry reading
the information from .int and .wfu file generated in the frequency
calculation to transform the no symmetry orbital to c2h symmetric orbital.
At this stage, I proceeded to calculating thermodynamical properties at
optimal geometry by reading information from .int and .wfu file generated
in single point calculation. However, the calculation exited with error
message.
The input I use is
***,(o2)2h+
memory,128,m
file,1,o4h+_ci_c2h_1_0_jumil.int
file,2,o4h+_ci_c2h_1_0_jumil.wfu
GTHRESH, OPTSTEP=1.d-6, OPTGRAD=1.d-6, ENERGY=1.d-8
print,orbitals,civector
!symmetry,nosym
geomtyp=xyz
! use cartesian coordinates xmol style
geometry={
5
! Number of atoms
HO4
H 0.000000000 0.000000000 0.000000000
O 0.000000000 2.019210600 0.266075138
O 0.000000000 -2.019210600 -0.266075138
!optimal ci pts singlet
O 0.000000000 1.106900954 -0.485374719
O 0.000000000 -1.106900954 0.485374719
}
basis=aug-cc-pVTZ
{frequencies
thermo,sym=c2h
temp,300,500,100
print,thermo}
The error message is
Using no symmetry in wavefunction calculations
? Error
? No geometry parameters
? The problem occurs in hessian_inp
I want to know what is the correct way of specifying in the input to read
the numerical frequencies stored in the .wfu file?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20150106/5ce11874/attachment.html>
More information about the Molpro-user
mailing list