Is there any method to convert Gaussian 9W input file into VASP input file?

H. M. N. P. Gunarathna @H-M-N-P-Gunarathna

01 January 1970 1 5K Report

I would like to know how to convert or make VASP input file.

Normally VASP is used for systems with PBC, and GGA functionals (BLYP, PBE) can be calculated efficiently. On the other hand Gaussian/ORCA are used for systems without PBC, and hybrid functionals (B3LYP) are popular (better than GGC)

Badges
Science topic

Similar topics
Social Psychology
Attitude

More H. M. N. P. Gunarathna's questions See All

Is there any cases algae not using the nutrient from the wastewater and grow normally?

I am working on microalgae cultivation using waste water. The initial concentration of nutrients were less but the microalgae has achieved biomass growth of 2 g/L. The final concentration of...

08 August 2024 4,812 2 View

How to heat polymer for about 130° without oil bath ?

is there any other way to heat a polymer evenly other than oil bath if so what are those and how to use it

06 August 2024 947 1 View

Ti6Al4V - Phase differentiation between alpha and alpha prime martensite?

Dear Researchers, Is it feasible to distinguish between alpha and alpha prime martensite in the Ti6Al4V alloy under rapid solidification in the as-cast state using XRD, in addition to...

30 July 2024 3,849 0 View

How to interpret results of AST for Pseudomonas aeruginosa?

While doing AST for Pseudomonas aeruginosa, after incubation, no zone of inhibition observed in the plate near the well. wells surrounded by bacterial growth, when the same plate observed under UV...

25 July 2024 9,229 1 View

I have calcined my catalysts without flowing air from the compressed air cylinder will there be any problem with my reaction if i use that catalysts?

FYI Catalyst is MFI zeolite Si/Al = 140,25.40.11.5,15 I am using this catalyst to study methanol to DME conversion

25 July 2024 2,486 2 View

Flow through curved domains?

Hi everyone, I am working on a curved domain in which a ship is situated in the middle (geometry is given below). In my understanding the general fluid flow is parallel to the x axis from inlet to...

25 July 2024 9,058 4 View

What is the Principle of Cysteine-carbazole-sulfuric acid reaction with glucose?

I have been looking for the principle of Cysteine-carbazole-sulfuric acid reaction in research papers and books, but couldn't find it. This reaction is mainly used for the quantification of...

23 July 2024 3,891 0 View

How can I measure arsenic concentration in a patient blood?

I intend to get an economical and accurate LAB TEST to measure arsenic concentration in blood sample.

23 July 2024 3,654 2 View

How can AI technology to enhance the agricultural productivity?

Farmers no longer have to apply water, fertilizers, and pesticides uniformly across entire fields. Instead, they can use the minimum quantities required and target very specific areas, or even...

22 July 2024 8,296 3 View

Reversed flow at outlet due to the release of DFBI?

Hi everyone, I am working on a simulation involving restricted canal with ship using DFBI. I am facing reversed flow in my outlet boundaries as the DFBI is released (In 1.25s). Is there any...

17 July 2024 7,032 1 View

VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

How do I replace a file with a more recent version of a paper that was uploaded to ResearchGate?

The paper in question is "Interpolation of Nitrogen Fertilizer Use in Canada from Fertilizer Use Surveys". This paper was very recently published by Agronomy (MDPI). Agronomy has, in the last day...

07 August 2024 9,934 3 View

How to solve g_mmpbsa error?

Program: g_mmpbsa, version 2024.1 Source file: extrn_apbs.cxx (line 152) Fatal error: Failed to execute command: $APBS pybYcUWA.in --output-file=pybYcUW.out

07 August 2024 6,066 0 View

How do you delete a duplicate pdf for the same paper on ResearchGate?

The first pdf file I uploaded had an error. So I uploaded an updated, corrected pdf of that paper with a different pdf name. I dpon't want the old copy to be download or read.

07 August 2024 9,508 1 View

AUX gas reading problem on QE with full MS and PRM method in one run?

Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...

06 August 2024 4,953 0 View

JCPDS 65-7246 file please?

Dear Researchers Kindly share JCPDS 65-7246 file Thanks in advance

04 August 2024 5,613 1 View

Dirty and clean?

Hi everyone I need a file with a dirty and clean potato image

04 August 2024 7,199 4 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

How to change the version of the article full-text pdf file?

How to change the displayed full article text to its corrected version? In the file on the page of the journal where I published the article, there was an error in the text, the table is...

30 July 2024 3,229 2 View

Difficulty with permittivitt and Magnetic Permeability Calculations?

Difficulty with permittivitt and Magnetic Permeability Calculations Hello everyone, I have all the parameters related to the calculations of the permittivitty and magnetic permeability...

30 July 2024 5,206 1 View