How do I make a potential surface diagram 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

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 to create GAMESS input file (SD-CI)?

I was interested in GAMESS's SD-CI and was able to run GAMESS's EXAM 14. However, I'm having trouble creating the input file myself. Can anyone please share input files for SD-CI calculations...

28 November 2023 6,471 0 View

I am having problem with the cis calculation in gamess with ACCT basis set. I have provided my input and error below. What is the solution?

$CONTRL SCFTYP=RHF CITYP=CIS RUNTYP=ENERGY ISPHER=1 ICHARG=0 MULT=1 $END $CONTRL QMTTOL=1.0E-6 ICUT=11 UNITS=ANGS $END $SCF FDIFF=.T. $END $SYSTEM MWORDS=1000 MEMDDI=1000 $END $BASIS...

11 October 2023 3,701 0 View

Optimization using b3lyp in GAMESS?

Can anyone help me to set the input file for optimization runs in GAMESS? Any suggestions you can give. This is what I set.

07 May 2023 8,110 1 View

How to calculate Spin orbit coupling for doublet and quatret state?

I am working on a large Fe complex with doublet LS and sextet HS with an intermediate spin of quartet. I want to find the Spin Orbit Coupling. PYSOC does not work for this. Please suggest some...

31 March 2023 7,704 3 View

What is the input for spin orbit coupling calculation in Gamess?

I am using gamess for SOC calculation. However, I have no idea how to solve it. I would like to know the detailed process with examples of inputs. Thanks in advance.

28 March 2023 3,311 5 View

GAMESS US- Is it possible to keep of Cs symmetry of the molecule while optimizing with PCM (water)?

Hey, I'm trying to optimize a molecule by using GAMESS US with solvent (water, PCM) while constraining Cs symmetry. When I add solvent the symmetry changes (C1) even though the GAMESS acknowledges...

21 November 2022 3,616 1 View

Why is this Error: GAMESS//EDA//DFT-D METHODS ARE NOT SUPPORTED?

Hello Everyone, Currently, I am using . I facing an error that I do not understand the reason for. Using B3LYP functional, the EDA is running well and ends without any error. But while using...

26 October 2021 2,481 0 View

How to use an external basis set in the quantum chemistry package GAMESS ?

Dear Quantum Chemistry experts, I am trying to run a GAMESS calculation with an external basis. The purpose is to simply test the input format with the basis set information added to $Data section...

15 December 2020 1,864 2 View

Julio Aguiar

Hi,

For this purpose, I use

http://www.chemissian.com/

this is the best for me. But unfortunately is payment. A free code can be Gabedit: http://gabedit.sourceforge.net/

I hope it is useful for you.

Iresh Gallindawatte

Thank you for your comment Julio Aguiar .I will check it .

can you please let me know hoe to do it using GAMESS software ...?

You must first obtain the out xxxx.log file.

I tried but I was able to make it just by changing the bond length .I need to perform the geometry optimization as well .Please help I need to use GAMESS .