AFIRサンプル

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1 Regarding GRRM20 with ORCA 5
Ryohei Kakuchi Oct. 5, 2021, 5:05 p.m. #135

Dear developing team,

 

I have been using GRRM20 with a ORCA5 calculation engine.

I have two questions about the orca output file when GRRM20 is calculated using orca as an interface.

I was checking the Orca file, and I noticed that the keyword "Engrad Freq" was added to the generated orca input file. Is this automatically added so that GRRM can handle calculattions with Orca as an interface?

Also, when I checked the log files of GRRM and orca output (log0 file) after the calculation, I found a difference in the calculation results. May I ask you what would be the reason for this?

The associated zipped input and output files are attached. (The input file of GRRM cannot be sent due to security reasons, so it has been rewritten from .com format to .txt format.)

I would be grateful if you could kindly let me know these points.

 

Best regards,

Ryohei Kakuchi

  • "Engrad Freq" is put when GRRM needs energy, gradient, and Hessian.
    The difference in the final Gibbs energy would be due to differences in the treatment of rotational degrees of freedom. In GRRM, rotational components that should be zero at exact stationary points are eliminated explicitly before diagonalizing the Hessian.

    • Re: Regarding GRRM20 with ORCA 5
      Ryohei Kakuchi

      Dear Prof. Maeda,

       

      Thank you so much for your kind reply.

      Regarding this, may I further confirm this point ?

      The differences in both (Gibbs) Energy and frequency results between GRRM and ORCA stemms from the differences in the algolisms. Would this understanding be correct ? (frequency results from GRRM are also a bit different from the ORCA log0 result)

       

      Best regards,

      Ryohei Kakuchi

GRRM TS is not derived from Gaussian
Taiki Kato Aug. 6, 2021, 2:24 p.m. #133

I've got a TS from GRRM17 (below input).

 

********GRRM Input File********************

# SADDLE/UB3LYP/6-311G(d,p)

0 1
C 1.340489908442000 -0.312063894385000 -0.253155660263000
C 0.076739145081000 0.305609907331000 0.202005019480000
C -1.235807629082000 0.068840008793000 -0.280240177008000
H 0.216854356903000 1.250939614893000 0.726503453695000
H -1.464101386545000 -0.788592245625000 -0.901844638389000
H -2.059369537206000 0.664559278247000 0.086679428840000
H 0.315398532399000 -0.522844725917000 0.999207939120000
H 2.259688516806000 -0.029439208358000 0.240604755912000
H 1.319707093205000 -1.234922734967000 -0.819760121384000
Options
Stable = Opt
GauProc = 16
SADDLE+IRC

******************************************

 

But, Gaussian 16, Revision A.03 can't find the TS (below input).

 

********Gaussian Input File********************

%nprocshared=16
%chk=1et
%mem=10GB
# ub3lyp/6-311g** opt=(ts,noeigentest,calcfc) freq scf=xqc

Winmostar

0 1
C 1.340489908442000 -0.312063894385000 -0.253155660263000
C 0.076739145081000 0.305609907331000 0.202005019480000
C -1.235807629082000 0.068840008793000 -0.280240177008000
H 0.216854356903000 1.250939614893000 0.726503453695000
H -1.464101386545000 -0.788592245625000 -0.901844638389000
H -2.059369537206000 0.664559278247000 0.086679428840000
H 0.315398532399000 -0.522844725917000 0.999207939120000
H 2.259688516806000 -0.029439208358000 0.240604755912000
H 1.319707093205000 -1.234922734967000 -0.819760121384000

******************************************

 

How should I consider this phenomenon ?

Which is correct, GRRM or Gaussian ?

  • RE: GRRM TS is not derived from Gaussian
    Satoshi Maeda

    The TS has an open-shell singlet character. Therefore, when optimizing this TS with Gaussian, one needs to prepare initial MOs having an open-shell singlet character. In GRRM, such MO guesses are prepared automatically when the "Stable = Opt" option is given. If one prepares an appropriate initial MOs and reads them by the "guess=read" option, then one can obtain the TS obtained by GRRM even with Gaussian.

2 TURBOMOLE
jiancheng ruan July 8, 2021, 11:19 p.m. #129

Dear all

If I want to use ADDF and AFIR methond with TURBOMOLE, how can I prepare mu input file?

  • TURBOMOLE
    jiancheng ruan

    Dear all

    My job seems have an error,but I can not find.Can you help me?

  • Solved
    jiancheng ruan

    Dear all

    I have alreadly solved,thanks

2 External interface
jiancheng ruan June 15, 2021, 1:31 p.m. #125

Can GRRM17 work with XTB?

NO dissociation
Eva M. Fernandez April 25, 2021, 4:05 p.m. #121

Dear all,
 
I am interesting to calculate the NO dissociation on silver clusters using GRRM17 and SIESTA.
I try to use MC-AFIR option. However, not any TS structure has been obtained. Could anyone teach me what options are better to use for this problem?
 
Thank you
 
Eva M. Fernández

----Input file sample-----------

%link=siesta-3.1
# MC-AFIR
 
-1 3
O       0.339040   -5.411332    0.066717   1
N      -0.451510   -4.464904    0.147886   1
Ag      2.711480   -2.174275    0.122307   1
Ag      4.097417    0.239973    0.125012   1
Ag      1.473994    0.003302   -1.320331   1
Ag     -1.343819   -0.124536   -1.334256   1
Ag     -0.141218    2.402042    1.513018   1
Ag     -2.639545    2.008827    0.121617   1
Ag     -0.135432   -2.266065    0.131708   1
Ag      1.463031    0.008055    1.500499   1
Ag      2.381414    2.442301    0.117082   1
Ag     -0.139398    2.394401   -1.325776   1
Ag     -3.193985   -1.579242    0.131599   1
Ag     -1.349875   -0.119551    1.600288   1
Options
NFault = 36
Add Interaction
Fragm.1 = 3-14
Fragm.2 = 2
Fragm.3 = 1
1 2
1 3
2 3 -
GAMMA = 600
END
Stable = Opt
SiestaProc=10
 

  • Re: NO dissociation
    Satoshi Maeda

    The recommended input is as follows.

    ---
    %link=siesta-3.1
    # MC-AFIR
     
    -1 3
    O       0.339040   -5.411332    0.066717   1
    N      -0.451510   -4.464904    0.147886   1
    Ag      2.711480   -2.174275    0.122307   2
    Ag      4.097417    0.239973    0.125012   2
    Ag      1.473994    0.003302   -1.320331   2
    Ag     -1.343819   -0.124536   -1.334256   2
    Ag     -0.141218    2.402042    1.513018   2
    Ag     -2.639545    2.008827    0.121617   2
    Ag     -0.135432   -2.266065    0.131708   2
    Ag      1.463031    0.008055    1.500499   2
    Ag      2.381414    2.442301    0.117082   2
    Ag     -0.139398    2.394401   -1.325776   2
    Ag     -3.193985   -1.579242    0.131599   2
    Ag     -1.349875   -0.119551    1.600288   2
    Options
    NFault = 36
    Add Interaction
    Fragm.1 = 3-14
    Fragm.2 = 2
    Fragm.3 = 1
    1 2
    1 3
    2 3 -
    GAMMA = 600
    END
    NOFC
    SiestaProc=10
    ---

    This calculation provides AFIR paths for the N-O dissociatoin.
    Then, you need to perform the RePATH calculation to find TSs from the AFIR paths.

    The recommended input for the RePATH calculation is as follows.

    ---
    %link=siesta-3.1
    %infile=xxx <== this line should be modified (xxx should be replaced accordingly)
    # RePATH
     
    -1 3
    O       0.339040   -5.411332    0.066717   1
    N      -0.451510   -4.464904    0.147886   1
    Ag      2.711480   -2.174275    0.122307   2
    Ag      4.097417    0.239973    0.125012   2
    Ag      1.473994    0.003302   -1.320331   2
    Ag     -1.343819   -0.124536   -1.334256   2
    Ag     -0.141218    2.402042    1.513018   2
    Ag     -2.639545    2.008827    0.121617   2
    Ag     -0.135432   -2.266065    0.131708   2
    Ag      1.463031    0.008055    1.500499   2
    Ag      2.381414    2.442301    0.117082   2
    Ag     -0.139398    2.394401   -1.325776   2
    Ag     -3.193985   -1.579242    0.131599   2
    Ag     -1.349875   -0.119551    1.600288   2
    Options
    NOFC
    LUP=SingleStep
    SiestaProc=10

GRRM with MOLPRO Input Problem
Taiki Kato Nov. 16, 2020, 5:05 p.m. #117

Dear All,

I tried GRRM with MOLPRO calculation.
But, I got LinkERROR and I thought something wrong in the input file.

I can't understand the correct place of Stable=Opt...End block in the input file.
Please give some the molpro syntax. (The correct place before or after Molpro Input block ? )

 %link=molpro2006
 # [Job type]
 (blank line)
 [Charge] [Spin multiplicity]
 [Element and Cartesian coordinates of atom 1]
 [Element and Cartesian coordinates of atom 2]
 [Element and Cartesian coordinates of atom 3]
 [Element and Cartesian coordinates of atom 4]
 ┆
 Options
 [Option 1]
 [Option 2]
 [Option 3]
 [Option 4]
 [Option 5]
 Molpro Input
 [A template of Molpro input, line 1]
 [A template of Molpro input, line 2]
 [A template of Molpro input, line 3]
 ┆
 FORCE
 ---
 XXXXX STATE n.1
 END
 [Option 6]
 [Option 7]
 ┆
 (blank line)

  • Re: GRRM with MOLPRO Input Problem
    Kenichiro Saita

    The option Stable=Opt … END can be put into the Options section, either before or after Molpro Input … END block.

    For example:

    ----- Sample Input -----
    %link=molpro2006
    # MIN

    0 1
    C         -0.079213112255          0.000038936045         -0.592031587948
    O          0.018800714554         -0.000018308130          0.717081381477
    H          0.322739833191          0.909186505065         -0.947006485140
    H          0.322739833191         -0.909359858691         -0.946723086445
    Options
    MaxStepSize=0.1
    MolMEM = 50
    Molpro Input
    BASIS=6-311+G(d,p)

    {MCSCF,maxit=39,GRADIENT=1.d-8
     {ITERATIONS;DO,UNCOUPLE,11,TO,39;}
     START,*
     ORBITAL,*
     Occ,12;
     Closed,4;
     WF,16,1,0;
     STATE,2;}

    {RS2,Mix=2,Root=2,SHIFT=0.3,MaxIt=99,MaxIti=999;
     ORBITAL,IGNORE_ERROR;
     WF,16,1,0;
     STATE,2;}

    FORCE;
    ---
    RSPT2 STATE 2.1
    END
    Stable=Opt
    BASIS=6-31G

    {HF;
     WF,16,1,2;}

    {MCSCF,maxit=39,GRADIENT=1.0d-6
     {ITERATIONS;DO,UNCOUPLE,11,TO,39;}
     START,2100.2;
     ORBITAL,*
     Occ,12;
     Closed,2;
     WF,16,1,0;
     STATE,4;}
    END

    --------------------

    Note: This option Stable=Opt … END is only available with Molpro, and it is different from Stable = Opt option, which works only with Gaussian. For details, please see "Hints to avoid SCF convergence errors in the ADDF or AFIR searches" section in How to run GRRM with MOLPRO manual page.

    Did you check the Molpro output file (XXX_MolJOB.out)? Was the Molpro calculation terminated normally? You can see the string "Variable memory released" in the bottom of the Molpro output, if the Molpro calculation was normally terminated. If you use Molpro 2015 or later, please see https://afir.sci.hokudai.ac.jp/boards/75.

    How long the filename did you specify? Molpro may recognize filenames up to 31 character long (it depends on your environment), and it might be a problem...

1 GRRM17 together with SIESTA
Eva M. Fernandez Oct. 7, 2020, 9:44 p.m. #111

Hello,

I’m running GRRM17 together with SIESTA in parallel. However, I would like to know if it is possible to run GRRM17 in multiple nodes using a serial version of SIESTA.

 

Thanks in advance.

  • Re: GRRM17 together with SIESTA
    Kenichiro Saita

    Yes. If you run GRRM17 in multiple nodes using MPI, you must specify a non-MPI (serial) version of SIESTA executable as "subsiesta", because MPI-parallelized GRRM17p processes cannot call any "mpirun" command (current version of GRRM17 binaries does not support nested parallelism). In a parallel run, GRRM17 calls the command

    ${subsiesta} < XXX_SiestaJOB.fdf > XXX_SiestaJOB.out                 .

    Please see the last paragraph of How to run GRRM with SIESTA.

  • Re: GRRM17 together with SIESTA
    afiradmin

    This issue seems to be solved by the above comment. (However, you can still add comments to this thread.)

5 polymerization setting
Shunsuke Mieda June 3, 2020, 9:14 a.m. #105

Dear all

Hello, I'm trying to run GRRM 17 program to examine polymerization reactions including Butadiene.

At first, I have tried to calculate the very simple reaction as below. However, any TS structure has NEVER been generated although GAMMA parameter was very large, SC-AFIR was changed to SC-AFIR2, or the different functionals were used.

To react these molecules, could anyone teach me what options should be tested, or how to set the input file.

Thanks.

S. Mieda

----Input file sample-----------

# SC-AFIR/B3LYP/6-31G

-1 1
C -6.04851 1.08683 -0.12952
C -4.65656 0.67303 -0.47198
C -3.56045 0.80445 0.37107
C -2.26684 0.40808 0.06896
H -6.39564 1.86874 -0.83809
H -4.49975 0.21350 -1.45756
H -3.73818 1.26439 1.35332
H -2.03118 -0.05733 -0.89259
C -7.06260 -0.07494 -0.17775
H -6.60275 -1.00092 0.30256
H -6.06390 1.54725 0.87543
H -1.44681 0.54598 0.77726
H -7.32889 -0.30211 -1.26268
C 3.12328 4.11991 -0.42148
C 1.91711 4.54010 0.00136
C 0.68735 4.38233 -0.75186
C -0.52022 4.79402 -0.32435
H 4.02317 4.26027 0.18117
H 3.24530 3.62228 -1.38871
H 1.82997 5.03655 0.97605
H 0.77488 3.88934 -1.72815
H -0.64143 5.28864 0.64465
H -1.42164 4.64671 -0.92286
H -8.00546 0.21979 0.39125
Options
Add Interaction
GAMMA = 1000
Fragm.1 = 1-13,24
Fragm.2 = 14-23
1 2
END
GauMem = 2000
GauProc = 4

  • Re: polymerization setting
    Kenichiro Saita

    I have tested a SC-AFIR calculation using your sample input; the artificial force was not applied between any fragments because the two moieties were too far away (the input structure (EQ0) had judged as a dissociation channel (DC) structure by the default parameter DownDC=8, and you would be able to see the string "Not to be applied" in the file jobname_EQ_test.rrm.). Therefore, no reaction paths had been computed and no TS structures had also been generated.

    Does the intermolecular distance have a meaning (e.g. experimentally solved structure)? If no, it might be worth to try a MC-AFIR calculation. In addition, I think "Stable=Opt" option is recommended in your case.


    ----- Sample Input for MC-AFIR -----

    # MC-AFIR/B3LYP/6-31G
     
    -1 1
    C -6.04851  1.08683 -0.12952  1
    C -4.65656  0.67303 -0.47198  1
    C -3.56045  0.80445  0.37107  1
    C -2.26684  0.40808  0.06896  1
    H -6.39564  1.86874 -0.83809  1
    H -4.49975  0.21350 -1.45756  1
    H -3.73818  1.26439  1.35332  1
    H -2.03118 -0.05733 -0.89259  1
    C -7.06260 -0.07494 -0.17775  1
    H -6.60275 -1.00092  0.30256  1
    H -6.06390  1.54725  0.87543  1
    H -1.44681  0.54598  0.77726  1
    H -7.32889 -0.30211 -1.26268  1
    C  3.12328  4.11991 -0.42148  2
    C  1.91711  4.54010  0.00136  2
    C  0.68735  4.38233 -0.75186  2
    C -0.52022  4.79402 -0.32435  2
    H  4.02317  4.26027  0.18117  2
    H  3.24530  3.62228 -1.38871  2
    H  1.82997  5.03655  0.97605  2
    H  0.77488  3.88934 -1.72815  2
    H -0.64143  5.28864  0.64465  2
    H -1.42164  4.64671 -0.92286  2
    H -8.00546  0.21979  0.39125  1
    Options
    NFault = 50
    Add Interaction
    GAMMA = 1000
    Fragm.1 = 2-4
    Fragm.2 = 14-17
    1 2
    END
    Stable = Opt
    GauMem = 2000
    GauProc = 4
     

    --------------------

    This is just my comment, and this might not be a solution to your problem...

  • Thank you
    Shunsuke Mieda

    Saita-Sensei

    Thank you for the great advice!

    I'm trying to shorten the distance between two fragments, to use the options, and to generate multi-structires by using MC-AFIR.

    BTW... could you teach me why the fragment ranges were changed? Did the wide ranges have bad influence on the reaction?

     

    Best regards,

    S. Mieda

  • Re: Thank you
    Kenichiro Saita

    In the above sample input for MC-AFIR, only the sp2 carbon atoms are selected for the fragment. It would be a natural choice in terms of the chemical knowledge, but it was not a strong suggestion. In order to make a global search, the wider fragment range would be required, but it would take a long computational time. So, I chose only the sp2 carbon atoms to the fragments as a sample job.

    NOTE: The terms "part" and "fragment" are used in different meanings in GRRM17 program:

    · "Fragment" means the fragment to which the artificial force is applied by the AFIR function.
    · "Part" means a moiety of the system (or a monomer in the molecular cluster). The defined parts to be used for random geometry generation (all parts to be randomly distributed).

    The fragment is not necessarily identical to the part. For details, please see the manual page.
    In the SC-AFIR calculation, the fragments to be automatically defined, so that you do not have to put the lines "Fragm.1 = 1-13,24" and "Fragm.2 = 14-23" into the SC-AFIR input file.

  • Re: polymerization setting
    Kenichiro Saita

    (For your information) this might be an example input file for SC-AFIR local search:

    ----- Sample Input for SC-AFIR -----

    # SC-AFIR/B3LYP/6-31G
     
    -1 1
    C -6.04851  1.08683 -0.12952  1
    C -4.65656  0.67303 -0.47198  1
    C -3.56045  0.80445  0.37107  1
    C -2.26684  0.40808  0.06896  1
    H -6.39564  1.86874 -0.83809  1
    H -4.49975  0.21350 -1.45756  1
    H -3.73818  1.26439  1.35332  1
    H -2.03118 -0.05733 -0.89259  1
    C -7.06260 -0.07494 -0.17775  1
    H -6.60275 -1.00092  0.30256  1
    H -6.06390  1.54725  0.87543  1
    H -1.44681  0.54598  0.77726  1
    H -7.32889 -0.30211 -1.26268  1
    C  3.12328  4.11991 -0.42148  2
    C  1.91711  4.54010  0.00136  2
    C  0.68735  4.38233 -0.75186  2
    C -0.52022  4.79402 -0.32435  2
    H  4.02317  4.26027  0.18117  2
    H  3.24530  3.62228 -1.38871  2
    H  1.82997  5.03655  0.97605  2
    H  0.77488  3.88934 -1.72815  2
    H -0.64143  5.28864  0.64465  2
    H -1.42164  4.64671 -0.92286  2
    H -8.00546  0.21979  0.39125  1
    Options
    NRUN = 1
    Add Interaction
    Target = 2-4,14-17
    GAMMA = 200
    END
    SC = InterOnly
    Stable = Opt
    GauMem = 2000
    GauProc = 4
     

    --------------------

    NRUN is used in order to generate a random initial structure.
    SC = InterOnly limits the number of paths to be computed (artificial force to be applied between different parts only).

    This is just an example. The SC-AFIR has various options, so you may wish to experiment to decide which one fits your needs best.

  • Re: Re: polymerization setting
    Shunsuke Mieda

    Saita-sensei

    Thank you very much for the useful comments.

    I understand the difference between Frangments and Parts (and Targets).

    Especially, SC = InterOnly option seems to be very useful for my calculation. I'm trying to use the other options for SC-AFIR, too.

    If the reaction is carried out, I write the input file here to share the information.

     

    Best regards,

    S. Mieda 

  • Re: polymerization setting
    afiradmin

    This issue seems to be solved by the above comment. (However, you can still add comments to this thread.)

3 GRRM17 together with SIESTA
Eva M. Fernandez May 26, 2020, 6:43 a.m. #101

Hello,
 
I'm trying to run GRRM17 together with SIESTA, so I've followed the instructions in the Manual web page (How to run GRRM with SIESTA).
I have correctly set all environment variables and created two sample files (h2o_min.com and h2o_min.inp).
But if I execute:
GRRM17p h2o_min
 
I get an error:
 
ioctl failed
 
What could be the cause?
 
Thanks in advance.
  • Re: GRRM17 together with SIESTA
    Kenichiro Saita

    In your environment (on your workstation), can you execute SIESTA as a standalone program (without GRRM17) without such errors?

    Please confirm your SIESTA program has been installed succesfully and you have set the environment variables "subsiesta" and "submpi" properly.

  • GRRM17 together with SIESTA
    Eva M. Fernandez

    Yes, the siesta program works Ok and I have set the environment variables "subsiesta" and "submpi" properly.

    Thanks in advance.

  • Re: GRRM17 together with SIESTA
    Kenichiro Saita

    Did you put the pseudopotential files (*.psf) in the same directory? In the sample case, two psf files O.psf and H.psf are required.

  • Re: GRRM17 together with SIESTA
    afiradmin

    This issue seems to be solved by the above comment. (However, you can still add comments to this thread.)

3 IRC Calculations
Cristina Nevado Feb. 15, 2020, 2:11 a.m. #96

Good afternoon,

I am working with GRRM17 to run IRC from transition states calculated in Gaussian.

When I use Gaussian to calculate IRC, I run 2 jobs, “reverse” and “forward”. Then, I can check that with “reverse” log file  I get the previous structure of the transition state and with “forward” file I can see the movement from the transition state to the product. When I run the IRC calculation in GRRM, I can see only the forward movement (from the transition state to the product).

Is it possible also to check the reverse movement from transition state to previous stratucture (or stating structure)?

Thank you very much

Best regards

 

 

  • Re: IRC Calculations
    Kenichiro Saita

    What options do you specify in your GRRM17 input file?

    In GRRM17, the IRC calculation always computes forward and backward IRC paths (unless the "Meta-IRC” option is specified).

    Of course, the forward and the backword paths can be computed from a saddle point (transition state). In other words, from a non-stationary point, only a mass-weighted steepest-descent path can be computed.

    Did you see the string "IRC FOLLOWING (FORWARD) STARTING FROM FIRST-ORDER SADDLE” in your GRRM17 log file? If you got "STEEPEST-DESCENT PATH FOLLOWING STARTING FROM NON-STATIONARY POINT”, it meant your input structure was not recognized as a saddle point.

    Even if your input structure was recognized as a 1st-order saddle point, it might correspond to the transition state structure between two conformers of the product.

    When you use the pre-optimized transition state structure by Gaussian (without GRRM17), such a problem sometimes appears. The SCF cycles might be converged in a different electronic structure. Try using the “MO Guess = filename.chk” option in order to read the Gaussian Checkpoint file as a proper initial guess.

    Or try the SADDLE calculation before the IRC calculation. The IRC paths can be automatically computed by specifying “Saddle+IRC” option.

    The DS-AFIR calculation would be able to help you to get the IRC paths between the reactant and the product. (Like the QST2 method in Gaussian.)

  • IRC Calculations
    Cristina Nevado

    Thank you very much for your kind reply.

    In my GRRM17 input file, I specify the option IRC. I see in my file.log "STEEPEST-DESCENT PATH FOLLOWING STARTING FROM NON-STATIONARY POINT" but at the end of the file also I see: "IRC following along both forward and backward directions were finished"

    I converted the file.log  in file.mol to see both movements in gaussview and, at this point, I can see only the forward movement. But as it is indicated in the file.log (IRC following along both forward and backward directions were finished), should doI see also the backward movement?

    Best regards

     

  • Re: IRC Calculations
    Kenichiro Saita

    No. The string "IRC following along both forward and backward directions were finished" just means the IRC calculation was normally terminated (termination message). Your GRRM17 output file (file.log) says that your input structure (pre-optimized TS structure obtained by Gaussian) did not converge in a saddle point in GRRM17. From a non-stationary point, only a mass-weighted steepest-descent path can be computed (the "backward" path cannot be theoretically defined).

    Try SADDLE calculation with "Saddle+IRC" and “MO Guess = filename.chk” options. You will get an actual TS structure and the "forward" and "backward" IRC paths.

    For example:


    # SADDLE/B3LYP/6-31G**

    0 1
    C  -0.079213112255    0.000038936045  -0.592031587948
    O   0.018800714554  -0.000018308130   0.717081381477
    H   0.322739833191   0.909186505065  -0.947006485140
    H   0.322739833191  -0.909359858691  -0.946723086445
    Options
    Saddle+IRC
    GauProc = 4
    GauMem = 100
    MO Guess = filename.chk

  • Re: IRC Calculations
    afiradmin

    This issue seems to be solved by the above comment. (However, you can still add comments to this thread.)