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Questions related from Soumyadip Ray
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.
29 March 2023 3,280 5 View
I am using double hybrid functional b2plyp, b2plyp-d3 for single point excited state calculation with TDDFT method in Gaussian09. It is showing this error: "No CIS or TD with Post-SCF...
23 September 2022 2,176 1 View
I am facing this problem in Gaussian09 while doing a single point calculation. Small interatomic distances encountered: 6 5 Problem with the distance matrix. Error termination via Lnk1e...
12 February 2022 910 2 View
I want to run a casscf calculation for indole (following J. Am. Chem. Soc. 1996, 118, 185-195) with a different basis set in molpro. I am facing this kind of error ITE MIC NCI NEG...
01 February 2022 6,896 1 View
I am using Ubuntu 18. I am facing trouble to save images of molecules and MO. I have made the HOMO and the LUMO of molecules from .cub files. Please answer.
09 September 2020 8,519 7 View
I am calculating vibrationally resolved spectra. I am following https://www.fc.up.pt/pessoas/mjramos/EMTCCM-2016/EMTCCM_MalgorzataBiczysko_3.pdf. I have got a good result for HWHM=250. But even...
13 July 2020 2,329 0 View
Including every possible fluorescence, phosphorescence, vibrational relaxations and other transitions, I need to draw a Jablonski diagram. I know this can be done in ChemDraw. However, I use Linux.
07 April 2020 8,553 1 View