Molcas Forum

azaichen

Member

Registered: 2023-04-03

Posts: 9

Hartree-Fock PCM vibrational analysis issue

Hi

I have done a test calculation for structure optimization and vibrational analysis of H2O molecule with PCM solvent model and can't get stable vibrational modes. Is it a know issue or maybe lacking keywords?

Input:

&GATEWAY
Coord=H2O.xyz
Basis=ANO-RCC 
Title=H2O in external field
Group=Full
RF-input
PCM-model
solvent
 water
DIELectric constant
 78.39
CONDuctor version
AARE
 0.3
End of rf-input
End of input

>>> Do while

&SEWARD

&SCF
RFPErt
Charge=0
End of input

&ALASKA 
&SLAPAF

>>> EndDo

&MCKINLEY

Coordinates:

3
Water molecule
O          0.00000        0.00000        0.12000
H          0.00000        0.75545       -0.47000
H          0.00000       -0.75545       -0.47000

Results:

    Symmetry a1 
   ==============
 
                        1         2         3
 
     Frequency:    i47760.53 i29073.22     55.02                                                                        
 
     Intensity:    2.131E+01 1.054E+02 1.501E-05
     Red. mass:      1.04002   1.08806   6.00968
 
     O1         z    0.04635  -0.07317   0.57771
     H2         y    0.60325   0.39886  -0.00063
     H2         z   -0.36745   0.58158   0.57717
 
 
 
    Symmetry b1 
   ==============
 
                        1         2
 
     Frequency:    i33484.89 i14754.83                                                                                  
 
     Intensity:    2.965E+02 6.814E+00
     Red. mass:      1.04292  10.42651
 
     O1         x   -0.04839   0.79275
     H2         x    0.70628   0.43101
 
 
 
    Symmetry a2 
   ==============
 
                        1
 
     Frequency:    i39877.89                                                                                            
 
     H2         x    1.00000
 
 
 
    Symmetry b2 
   ==============
 
                        1         2         3
 
     Frequency:    i47117.93 i27763.84 i14223.13                                                                        
 
     Intensity:    5.529E+00 2.110E+02 1.324E+01
     Red. mass:      1.00819   1.01601  14.10915
 
     O1         y   -0.00493   0.02338   0.93497
     H2         y    0.00188  -0.70691   0.24558
     H2         z    0.70710   0.00317   0.05103