15 Questions 8 Answers 0 Followers
Questions related from Soumyadip Ray
I am optimizing a small organic molecule in a triplet second excited state using TD-DFT in ORCA 5.0. It is giving error termination in SCF gradient. How to get rid of it? Check the error below....
01 May 2024 6,856 6 View
Generally, vibrationally resolved spectra produce multiple peaks, one being the highest in strength and the other smaller humps. Now Gaussian09 generated vib. resolved spectra do not assign it. I...
06 August 2023 9,972 1 View
I am calculating a single point energy of a triplet spin state in quintet geometry. Despite increasing the number of cycles in SCF, the single-point calculation is not converging. Please help me...
24 April 2023 9,076 1 View
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...
01 April 2023 7,739 3 View
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 3,341 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 2,235 1 View
I want to scan a particular bond stretching with the CASSCF method in MOLPRO. Although I am confused about how to run it in a single calculation. Please reply if it is possible.
29 July 2022 3,019 0 View
I am using an iron complex. I want to know the single point calculations for exited stats with tddft method. The complex should contain singlet ground state and several intercrossing triplet and...
11 July 2022 6,328 0 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 988 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 6,955 1 View
I am doing a spectra calculation. I have done ground and excited state geometry optimisation and frequency calculation. While doing the final vibronic spectra this kind of problem is showing....
15 January 2022 9,302 0 View
I am checking the interaction between two molecules, but when I am trying to optimise, the bonds are breaking, and the original structures are deforming. I want to optimise while retaining their...
12 September 2021 9,705 2 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 8,650 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 2,394 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 8,632 1 View
