How to solve the error "Error converting string"file name" to an integer. in Gaussian?

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What is the best way to get rid of unpleasant odour of acrylic emulsion beside redox post polymerization?

Even adding fragrance is not working

05 July 2024 741 2 View

I need to buy reducing agent Bruggolite FF6 M, how can I buy?

I have searched for CAS no. but cannot find.

24 June 2024 2,737 2 View

Which acrylic monomer combination is best to get tissue adhesion while making emulsion with adhesive properties?

I have tried combination of few monomers and resulting emulsion shows tack but tack is not enough to be measured by lap shear test machine, should I try new combinations or use some other method...

10 June 2024 5,305 3 View

What is the proper way to add preservatives in acrylic emulsion. During the polymerization or after getting stable emulsion?

I have already prepared acrylic emulsion, but cannot find the way to add preservatives.

21 May 2024 7,248 5 View

What is the best path for success in the role of employee performance in organizational decision making at municipalities?

I would like to discuss or identify some ways so that I can know the importance of the performance of municipal employees on municipal decisions so that I can take them into account in my work and...

10 May 2024 4,133 2 View

What are variables to measure green finance?

What are best variables preferable ratios to measure green financing? From where we can search from financial statement? Suppose green bonds. Then how one can understand from financial statement...

01 May 2022 9,566 1 View

What are today's most attractive topics for PhD in Finance?

Dears, I am thinking to do the PhD but confused in choosing a good topic. What are today's most attractive topics in Finance regarding working capital? I want to get a fully funded scholarship in...

07 April 2022 5,593 15 View

How is the quality and quantity of the main active ingredients of Crocus sativus stigma determined?

02 January 2022 9,316 1 View

No NBO section in the output file?

i restarted an opt +Freq job with the keywords opt=restart, pop=nboread... but the output file do not contain any NBO section as it should ( i an need the natural population analysis) ! can i get...

26 December 2021 2,175 4 View

How to convert xyz coordinates into Gaussian input file?

Dear Gaussiaan users I have a file containing the xyz coordinates of a structure and i want to convert it into a gaussian input file gjf to open with Gaussview 5.0 ? Can someone help on this?

13 December 2021 1,894 6 View

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

I am working on my Master's thesis on the biogeography of the genus Ruagea and I would like to ask, could someone help me to check whether my result?

I created a file with my outgroup and ingroup species using Beauti, ran it in BEAST, viewed it in Tracer, and then used TreeAnnotator to create a file that I imported into RASP. Could someone...

28 July 2024 2,979 1 View

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...

28 July 2024 9,165 2 View

Why Orca calculations take too loong?

Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...

25 July 2024 3,364 5 View

Which software tools are best for enhancing diagnostic accuracy in chest X-ray imaging using image reconstruction and neural networks?

I am reaching out to seek your valuable advice and recommendations regarding the best software tools to use for this research. Specifically, I am looking for software with a user-friendly...

22 July 2024 3,794 1 View

How to test multivariate outlier in STATA?

Hey all, I need help testing for multivariate outliers using STATA for my master thesis. The literature recommends the Minimum Covariance Determinant (MCD) (Verardi & Dehon, 2010). I found the...

22 July 2024 8,821 2 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View