How to implement CASSCF calculations in GAMESS..?

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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

What is the relationship between Artificial Intelligence and Communications?

Much is said about AI and the Communication field. Some say that Communications would very much benefit from that intersection. But specifically which areas would benefit from AI? Could it be a...

11 July 2024 5,335 4 View

Network Analysis: Is it possible to merge two multivariate networks?

Hello, I am conducting an expert study involving two distinct groups of psychology experts (study participants), each being specialized in a different concept. The first group is specialized in...

30 May 2024 4,899 1 View

If anyone use SIDRA INTERSECTION paid version? I want to use it for my research purpose. Would anybody can help me by sharing it?

I need this software for my research purpose. As they are not providing free of it can anybody help me by sharing it?

26 May 2024 4,618 0 View

What is the meaning of intersection point in transfer curve ?

Hi, I'm doing research n-type neuromorphic transistor device. According to theory and other research, forming EDL (electro double layer) can cause anti-clockwise transfer curve. However, as you...

26 May 2024 5,402 1 View

Distortion geometries along the frequencies of GAMESS?

Is there any script that reads the GAMESS frequencies.log file and get the distortion geometries along the frequencies modes?

09 May 2024 1,980 2 View

How to perform LC-BLYP calculation with GAMESS?

Hello Dears, I am currently working on time-dependent density functional theory (TDDFT) calculations for both singlet and triplet states using the LC-BLYP functional in GAMESS. I believe I have...

01 May 2024 4,614 0 View

How is intersectionality represented in the 2016 film Hidden Figures?

How would you explain this in a 2500 word essay looking at critical theories to do with intersectionality and academic references

28 April 2024 4,984 1 View

Who are the scholars who work at the intersection of religion studies and the built environment?

21 April 2024 1,195 3 View

How to correctly simulate PWAS Sensor in Abaqus?

I am fairly new to Abaqus and would be happy for any advice. The problem: I have a round solid sandwich panel, which is situated between two shell elements. In the middle there is a...

02 April 2024 8,748 0 View

What is the dual of intersection of two normed spaces?

Let X and Y be normed spaces. What will be the dual space of $X\cap Y$? We consider the norm on $X\cap Y$ to be the sum norm $\norm[x]=\norm[x]_X+\norm[x]_Y$.

31 January 2024 6,689 2 View

Iresh Gallindawatte

Dear Peter, I agree with your comment but I need to know how to perform this type calculation since it is more important to make a conclusion in the thesis. I want to know which method do I need to choose ..? . I have couple of examples to locate Conical intersection but I am confused of choosing a proper one to do calculations. If you can send me some examples it will be a rejoicing task .

Thank You,

I have with the theory but I could not verify with the calculation part that is why I am in a neutral mode of making this into action.