14 Questions 39 Answers 0 Followers
Questions related from Iresh Gallindawatte
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...
29 March 2017 8,389 7 View
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.
25 February 2017 8,688 18 View
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:...
23 February 2017 9,538 5 View
I need to know how to do MCSCF calculations to locate conical intersection using gamess for photoisomerization. I appreciate with an example. Thank You,
03 May 2016 9,222 4 View
I want to locate conical intersection for photochromic switching . Since I am a novice I want to know how to do calculations using gamess to locate it. I really appreciate it with an in detail...
24 April 2016 374 2 View
I would like to know that how to locate conical intersection using GAMESS. I have a potential energy surface plot for the variation in radius but I want to know how to make calculations for the...
18 April 2016 5,076 9 View
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.
27 March 2016 3,276 4 View
I want to know how to perform a population analysis using GAMESS for TDDFT calculations , Thank You,
25 February 2016 5,051 7 View
I am trying to study photodynamics using conical intersection .Therefore I want to run CASSCF calculation along with potential surface scan. GAMESS software is the only option I have so...
20 January 2016 6,172 3 View
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...
03 December 2015 2,894 8 View
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,
09 November 2015 7,819 7 View
I want to know semi conductivity properties loose at nano-scale level in silicon based electronics, Thank you.
22 September 2015 5,418 9 View
I want to plot potential surface diagram to determine the conical intersection using GAMESS .Please make Replies. Thank you
20 August 2015 6,154 5 View
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
22 December 2014 9,582 4 View
