[molpro-user] Help please ! ABOUT_CUBIC_FORCE_CONSTANTS
Hari D Pandey
hpandey at unr.edu
Wed Feb 11 07:14:59 GMT 2015
Dear all MOLPRO users,
I am a new MOlpro user. I want to calculate anharmonic force constants. I have used following input file.
Please help me how do I print cubic force/quartic constants
I used the keyword prtfc=1 but I never get force coefficients in my .log or .out file.
Please help me what could be correct input file for such purpose.
Your help is highly appreciated.
Thanks in advance.
***water
memory,20,m
basis=vdz
orient,mass
geomtyp=xyz
geometry={
3
Water
O 0.0675762564 0.0000000000 -1.3259214590
H -0.4362118830 -0.7612267436 -1.7014971211
H -0.4362118830 0.7612267436 -1.7014971211
}
hf
mp2
optg !(1) optimizes the geometry
{frequencies,symm=auto !(2) compute harmonic frequencies
print,low=50}
label1
{hf
start,atden}
{mp2
cphf,1}
{surf,start1D=label1,sym=auto !(3) generate potential energy surface
intensity,dipole=2}
poly,dipole=1 !(4) converts potential energy surface
! to a polynomial representation
vscf,type=poly !(5) do a VSCF calculation
vci,type=poly,pmp=3,version=1 !(6) do a VCI calculation
vci,type=poly,pmp=3,version=2
vci,type=poly,pmp=3,version=3
put,irspec,irspec.gnu !writes a gnuplot file to plot an IR
prtfc=1
Hari
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