How can I perform CASSCF calculation using GAMESS?

More Iresh Gallindawatte's questions See All

How to fix MEMDDI and MWORDS allocations in MP2 calculations using GAMESS..?

I try to run a MP2 calculation and I end up with the following, Error ENOSPC: The number of shared memory identifiers for the node has been reached. I ran exetyp=check and I used those values...

28 March 2017 8,356 7 View

How to fix ORCA_GTOInt error?

I am new to ORCA and I just ran a shown test in a tutorial. However, I got an error as follows, "ORCA finished by error termination in ORCA_GTOInt" Please help to resolve it. Thank You.

24 February 2017 8,643 18 View

How to fix permission error in opt file in linux..?

I installed gaussian and gamess in the same computer to the opt directory. Gaussian works well, but when I run gamess I get the following error, bash: /opt/gaussian/g09/bsd/g09.profile:...

22 February 2017 9,502 5 View

What is excitation amplitude ..?

I would like to know what is the excitation amplitude as a result of TDDFT calculation for electronic excitations. Higher the values favourable in what character in electron transitions..? Thank You.

26 March 2016 3,233 4 View

How to do a population analysis for the TDDFT calculations..?

I want to know how to perform a population analysis using GAMESS for TDDFT calculations , Thank You,

24 February 2016 5,015 7 View

How can I fix optimization aborted due gradient out of range in gamess?

When I run the input file I have this error as follows, OPTIMIZATION ABORTED. -- GRADIENT OUT OF RANGE -- MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu...

02 December 2015 2,855 8 View

What is the distance between two graphene layers?

I want to know the reference value between two consecutive graphene layers as the distance between the upper and the immediate below Carbon atom. Thank you,

08 November 2015 7,790 7 View

How do semi conductivity properties get lost at nano-scale level?

I want to know semi conductivity properties loose at nano-scale level in silicon based electronics, Thank you.

21 September 2015 5,375 9 View

How can I increase the memory allocation of gamess using the keyword as MWORD?

when I suppose to run a .inp file using GAMESS it fails with saying as not enough memory allocation there is solution to use the keyword typing on avogadro but it didn't work ,plz help

21 December 2014 9,552 4 View

What type of sensors are used to measure deflection in gear tooth while engagement?

I want to measure the amount of deflection (Strain/Stress) in spiral bevel gear tooth, when they mesh together, under load. Any non contact type of sensors r available? I have to install it inside...

14 November 2014 4,518 9 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

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 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

What is the best method to detect the chemical composition of pollen ?

I have multiple small samples of grass pollen with anthers. I want to find a method to identify concentrations of proteins, lipids, and other various elements for these samples. any suggestions?

28 July 2024 5,331 1 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

Hi dear researchers, do you suggest the best and shortest path for chemical synthesis and green synthesis of magnetite(Fe3O4)?

Suggest the best and shortest route for the chemical synthesis and and green synthesis of magnetite(Fe3O4) The chemical synthesis should contain the least dangerous chemicals along with full...

21 July 2024 2,476 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

Why do fish have fishy odors naturally ?

Chemical Engineering /Food Engineering

20 July 2024 4,152 4 View

What is wrong with my input file?

im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...

16 July 2024 6,040 4 View