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Re^2: Restarting VIbrational Calculation when $FORCE has been omitted

David
david.tilbrook@btinternet.com


Dear Sanya

Thank you for your kind help. I tried the extra controls that you suggested but with limited success. The calculation appears to have terminated abnormally with no description of why. The words ***** EQUILIBRIUM GEOMETRY LOCATED ***** are not in my output file.

Should I be looking in the punch file for the coordinates?

I am struggling to find anything in punch that I recognise as coordinates.
Do any of the options you suggested change the way that coordinates are written to punch?

My test file input is:

$CONTRL SCFTYP=RHF RUNTYP=HESSIAN ICHARG=0 MULT=1 COORD=UNIQUE $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$SYSTEM MWORDS=100 $END
$CONTRL NZVAR=1 MAXIT=100 fstint=.t. gencon=.t. d5=.t. $END
$STATPT METHOD=GDIIS $END
$ZMAT DLC=.t. AUTO=.t. $END

$DATA
this is a commment card
C1
C 6 1.193982, -3.321735, -0.4646571
C 6 1.337678, -1.82578, -0.1784627
C 6 0.001854796, -1.310952, 0.3867557
C 6 -0.04481032, 0.2064589, 0.6393491
C 6 -1.441743, 0.7557742, 0.2828238
C 6 -1.466469, 2.225717, -0.1718499
C 6 -2.891402, 2.570493, -0.6098921
C 6 2.465343, -1.623998, 0.8303537
C 6 1.67961, -1.101897, -1.479053
C 6 -1.072664, 3.154953, 0.9748557
C 6 -0.5213071, 2.43665, -1.35254
O 8 0.2735611, 0.4181203, 2.002902
H 1 2.122477, -3.737018, -0.8785204
H 1 0.9596674, -3.883666, 0.4492222
H 1 0.3932128, -3.519859, -1.189647
H 1 -0.8091124, -1.563894, -0.3307371
H 1 -0.23426, -1.865824, 1.317952
H 1 0.7297544, 0.7188864, -0.006200638
H 1 -1.854916, 0.1223637, -0.5315937
H 1 -2.131957, 0.6281832, 1.141545
H 1 -2.963228, 3.616173, -0.9373269
H 1 -3.219627, 1.940114, -1.447179
H 1 -3.608559, 2.430564, 0.2099406
H 1 2.625643, -0.5590873, 1.04561
H 1 2.240894, -2.121921, 1.782919
H 1 3.413367, -2.032968, 0.4561
H 1 1.702325, -0.009920849, -1.322829
H 1 2.660985, -1.407168, -1.863395
H 1 0.9362362, -1.306956, -2.260457
H 1 -1.07096, 4.205606, 0.656005
H 1 -1.770255, 3.066087, 1.818717
H 1 -0.06484806, 2.925524, 1.355966
H 1 -0.4708356, 3.493147, -1.644737
H 1 0.5004995, 2.104546, -1.102557
H 1 -0.845042, 1.862594, -2.230769
H 1 0.2320612, 1.360261, 2.135408
$END

I have attached the output file





On Sun Apr 22 '12 11:13pm, sanya wrote
--------------------------------------
>Dear David,

>sorry for a late reply. First of all, you should check whether your geometry optimization has converged. The key words to look for in the output are ***** EQUILIBRIUM GEOMETRY LOCATED ***** If you don't find these words, restart geometry optimization with the atomic coordinates from the last optimization step as an input.

>In addition, I'd like to recommend you to add the following non-default options to ensure faster and more stable optimization convergence (see manual for their meaning):

> $CONTRL NZVAR=1 COORD=UNIQUE MAXIT=100 fstint=.t. gencon=.t. d5=.t. $END
> $statpt METHOD=GDIIS $end
> $ZMAT DLC=.t. AUTO=.t. $END

>Most options are just added to the existing groups of your input; the exception is COORD=UNIQUE, which should be used instead of COORD=CART.

>By the way, RHF/STO-3G is good only for training purposes rather than for real calculations.

>If the geometry has converged, the hessian run might have been unconverged. I don't know how to restart an analytical hessian run, which is calculated by default in RHF runs. But I know how to restart numerical hessian, which is calculated by DFT (in case you'll use it). Numerical hessian runs leave file IRCDATA. Just copy it to the end of your input (with optimized atomic coordinates, of course) and add $END line. And replace RUNTYP=OPTIMIZE with RUNTYP=HESSIAN, of course.

>Anyway, you don't need to enter $FORCE group (the default values of the keywords in this group are OK)

>On Tue Mar 27 '12 10:19am, David wrote
>--------------------------------------
>>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

This message contains the 1202 kb attachment
[ TestMol.out ] Output file from run detailed above in query


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