How do I install the Gaussrate interface for Polyrate?

I want to perform an interaction study between the Fe cation of a hemo group and an organic molecule. To do this, I want to use Grimme's dispersion correction with Becke-Johnson Damping (D3-BJ) to properly take into account the long-range electron correlation effects, especially for non-covalent bonds, but I do not know how to implement this procedure in Gaussian.

Can anyone help me in doing MECP calculation using ORCA. What should be an ideal starting point for this type of calculation? I am expecting a crossing between S1 and T1 states. The optimisation and frequency calculation for GS and those two excited states have been completed.

I was running an optimization+frequency calculation of a metal-containing compound on G16W. After running the job for several hours one of my mates mistakenly stopped the Gaussian running window. This also occurred due to the disturbance of electricity some other times. It is very annoying.

Can anyone help me to start that specific calculation from its endpoint?

My input is given below:

%chk=C:\Users\TITONS~1\AppData\Local\Temp\gv4_5_2020_22_19_49\Preview_r1cql.chk

# opt freq=vcd b3lyp/genecp geom=connectivity

Cd

0 1

C 1.21691427 -0.44678615 0.02945608

C 0.41006320 0.63773189 0.76729887

C -1.00351688 0.10789379 1.07170477

N 0.31257287 1.83625290 -0.07824417

O 2.28845401 -0.10487705 -0.94107430

O 0.94847830 -2.04466726 0.27522962

H -0.21135640 2.54048539 0.40087452

H -0.14772695 1.60329011 -0.93489603

H 0.90258400 0.88700207 1.68391636

S -1.82285056 -0.30677997 -0.45313555

H -1.56412120 0.86142255 1.58436177

H -0.93255454 -0.76449906 1.68716806

H -1.13650322 -1.22932454 -1.08078103

H 1.23048201 2.18030361 -0.27591034

Cd 2.59298109 -1.96734827 -0.70776863

1 2 1.0 5 1.5 6 1.0

2 3 1.0 4 1.0 9 1.0

3 10 1.0 11 1.0 12 1.0

4 7 1.0 8 1.0 14 1.0

5 15 1.0

6 15 1.0

7

8

9

10 13 1.0

11

12

13

14

15

C H O N S 0

6-311++G(d)

****

Cd 0

LanL2DZ

****

Cd 0

LanL2DZ

Hello, I'm currently just starting a project and getting to grips using Gaussian by re-running some calculations on the high performance server rather than on my laptop. However, 1 of the 6 files for some reason is crashing, 2 of the 5 files that worked were isomers of the one that's crashing. I've had a google around and it's suggesting that space could be an issue, however I re-ran one of the isomers that worked and it worked again, also the .chk file is being made correctly and looks about the same size as the successful runs. Additionally, the same input file is working on Gaussian on my laptop so I'm not really sure what is going on?

I've included the input (changed the extension from .com to .gjf to allow me to upload), checkpoint and output files, any help would be appreciated!

Thanks

Ryan

(Removed the files as it has been solved now, but for anyone else struggling, the error was:

Operation on file out of range.

FileIO: IOper= 1 IFilNo(1)= -526 Len= 197135 IPos= 0 Q= 47462339597640

dumping /fiocom/, unit = 1 NFiles = 81 SizExt = 524288 WInBlk = 512

defal = T LstWrd = 15486976 FType=2 FMxFil=10000)

I'm wondering what are those specifications that gaussview put right after my atoms coordinate in the input of the calculation? Is it redundant coordinates? It doesn't seem it is. You can see what I am talking about from my Notepad file.

Thank you.

Mathieu

I am trying to understand the difference between these potential energy and free energy landscapes like how these surfaces can be created and what kind of information can be drawn from these two landscapes.

Gaussian 09, as of d.01, has several algorithms for SCF calculations. I paste here the manual descriptions:

- The default SCF procedure uses a combination of EDIIS [Kudin02] and CDIIS, with no damping or Fermi broadening

- QC Calls for the use of a quadratically convergent SCF procedure [Bacskay81]. By default this involves linear searches when far from convergence and Newton-Raphson steps when close (unless the energy goes up). This method is slower than regular SCF with DIIS extrapolation but is more reliable.

- XQC Add an extra SCF=QC step in case the first-order SCF has not converged.

- YQC Provides a new algorithm that is useful for difficult SCF convergence cases involving very large molecules. It does steepest descent and then scaled steepest descent as in QC, but then switches to regular SCF instead of quadratic convergence, using the quadratic algorithm only if the regular SCF fails to converge.

The system I'm currently working on is amine-metal clusters with 1 Cu or 1 Fe atom with ECPs and up to a total 76 atoms. The calculations are unrestricted DFT b3lyp.

I've used normal SCF and had some convergence errore here and there. QC seems to be overkill in cases when normal SCF works, so I tried XQC and recently YQC. Neither are havin convergence problems but lately each calculation is taking about a week, so I wonder if the slowdown is the systems I'm using or the switch to YQC.

Has anyone done or seen a benchmark of both method on the same systems? Or can anyone guess from the descriptions if that is my problem? Thanks!

I'm gonna upgrade my PC. But i can't determine CPU, especially between 7700K and Ryzen 1700.

Some benchmark seemed to show Ryzen had some problems on scientific calculations. The thing is anyone didn't test DFT calculations with Ryzen.