27 Questions 36 Answers 0 Followers
Questions related from Iresh Gallindawatte
I would like to find the impact factor of the above journal. The ISSN is 1687-563X. Please help to ensure it. Since I could not through a google search. Thank You/
01 January 2019 8,200 5 View
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...
03 March 2017 1,754 8 View
I would like to know the error of the attached input file to be run on GAMESS. Thank You,
10 October 2016 6,652 0 View
I want to know why TDDFT excitation calculations are orthogonal in electronic excitation calculations. Is it a disadvantages ...?
07 July 2016 7,103 2 View
How to use HF and RHF depending on the application for energy minimization using quantum chemistry software. Thank You.
06 June 2016 6,759 2 View
gcc -ansi -Wall -Wstrict-prototypes -O2 -m486 -DSTERICHOME=~/Downloads/steric/steric -c stermain.cgcc: error: unrecognized command line option ‘-m486’make: *** [stermain.o] Error 1 I got this...
03 March 2016 1,116 2 View
I ran a TDDFT calculation but I met this error after DONE WITH TD-DFT EXCITATION ENERGIES .Please help to resolve this error.I attached the output file as well. Thank You.
03 March 2016 8,034 0 View
I want to calculate excitation electron population using gamess .I used AIMPAC key word I could not find .wfn file . Then I used tdprp as well now I have .dat file . Can I use that file to make a...
03 March 2016 9,956 10 View
I would like to know the relationship between oscillator strength and the lambda diagnostic since those two factors do not behave as the same for a possible excitation . Thank you.
03 March 2016 1,295 2 View
I would like to know how to calculate the volume of a molecule using Argus lab (preferred) or any other free ware.Please help with the descriptive steps. Thank You.
02 February 2016 5,588 2 View
I would like to know how theoretical excitation of a molecule occurs when we are using TDDFT.What sorts of conclusions can we gain through calculations..? I need to make explanation on it. Thank You.
01 January 2016 3,239 2 View
I installed Steric software but I do not have an idea to calculate the steric effect , Please help to generate the input file (*.bgf) as well. Thank You,
11 November 2015 6,923 0 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,
11 November 2015 8,156 7 View
I want to calculate the volume of a molecule using GAMESS,I hope to have the instruction if not by any other software which is capable of doing it . Thank you ,
10 October 2015 5,973 3 View
I encountered the following error to an input file when I supposed to run on GAMESS. **** ERROR, $ALDET INPUT NCORE= 1 NELS= 2 SZ= 0.000 IS INCONSISTENT WITH $CONTRL INPUT ICH= 0 MULT= 1 I here by...
10 October 2015 9,049 0 View
I am running a Potential surface scanning for a molecule by changing a selected bond length variation but I have the following error , PWRT: NODE 0 ENCOUNTERED I/O ERROR WRITING UNIT 8 EXECUTION...
09 September 2015 1,746 5 View
I am doing the calculation relating excited states related TDDFT but I want to how to implement double excitation correction .I want to how to determine the possibility of a double excitation in...
08 August 2015 5,218 3 View
I like to calculate the quantum yield using a free ware .Please help
08 August 2015 4,445 0 View
following is the input file I gave . $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 $END $CONTRL SCFTYP=UHF RUNTYP=ENERGY TDDFT=EXCITE DFTTYP=B3LYP ICHARG=0 MULT=2 $END $SYSTEM MWORDS=200 $END $SCF...
07 July 2015 2,588 0 View
I tried to install gaussian according to the gaussian guide http://www.gaussian.com/g_tech/install/g09bin.pdf but I got as run this script in the gdv directory . Please help to fix this .
07 July 2015 6,615 0 View
I have a system with more 50 atoms I want to freeze all the atoms except two single hydrogen atoms during the geometry optimization.I request to have a help in here .
06 June 2015 10,088 0 View
Failure in diagonalisation routine zhegvd, non-positive definite overlap!
04 April 2015 5,152 1 View
I want to how to run DFTB+ using an input file
03 March 2015 4,182 1 View
I need to know how to determine KPointAndWeight to fill out the input .hsd file.Anybody know about this? your consideration is highly appreciated.
03 March 2015 9,128 15 View
I am performing a computational study on the steric hindrance of furyl fulgides open and close system reversibility attaching different substituents such as methyl ,acetyl,pentyl and hexyl . I...
02 February 2015 8,333 3 View
even though I followed an instruction manual it doesn't take long time compile the above code although it is mentioned as to be gaining more time . I followed the following link to install...
12 December 2014 9,226 0 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
12 December 2014 621 5 View
