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Restarting VIbrational Calculation when $FORCE has been omitted

David
david.tilbrook@btinternet.com


Dear Forum

I am very new to Firefly so apologise if this question is too basic.
I have tried to solve it through the forums and manual but think perhaps my understanding is insufficient to understand some of the information I have found.

I am trying to calculate normal modes of vibration for a variety of organics. I have built up my structures and optimised their geometry and wanted to caluclate their vibrational frequencies. The header of my input file looks like this:
                                                       
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE ICHARG=0 MULT=1 COORD=CART $END            
INPUT CARD> $STATPT  HSSEND=.T. OptTol=1e-5 NStep=500 $END                                
INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END                                                
INPUT CARD> $p2p p2p=.t. dlb=.t. $end      

My runs have terminated normally and the last entry in my output files are $vib but there are no vibrational frequencies.

Reading in the discussion it seems as if I ought to have used FORCE to get my vibrational frequencies. How to I restart this calculation so the vibrational frequencies are calculated so I can visualise them in MacMolPlt or some other similar visualiser?

If there is a primer for this kind of thing please accept my apologies and point me in its general direction

Kindest regards

David


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