If we are using IOp in Gaussian, for which functionals we can use the IOps?
Anwesh Pandey
I intend to model a water-chloroform interface with some polymer chains. How can I calculate the number of atoms and the size of the simulation box by knowing the density for the MD simulation?...
05 May 2024 1,701 0 View
Hi, I am currently performing NVT equilibration of i-pma in a water-CCl4 box. Four moles of pre-equilibrated pma with a length of 30 units were randomly inserted into the pre-equilibrated...
10 April 2024 4,291 0 View
The molecule is a copper complex and there are 3 such molecules in the CIF file
14 December 2023 4,999 2 View
I am optimizing crystal structure using quantum atk.In the output file it shows "Warning: The calculation did not converge to the requested tolerance!".Could anyone help me to solve the issue?I am...
04 November 2023 1,298 1 View
Hi, I am calculating the band structure of a double heterojunction with 116 ions using vasp. The geometric optimization and scf calculations are finished successfully. but when the band structure...
04 November 2023 8,310 0 View
Hi, I need to do electronic properties calculation on bigger systems like Bi2MoO6. DFTB in Material studio is found to be good for the process. But I dont know the fitting of parameters in...
02 November 2023 4,473 0 View
I need to calculate the electronic properties of Bi2MoO6 using DFTB+ in material studio.But I dont know how to generate the slater koster files in dftb in material studio Could anyone help...
24 October 2023 6,901 2 View
Hi, I need to generate slate koster files for interaction of Bi2MoO6 with C,O and Cu. Which software can be used for the generation of SK files? Can we use material studio for its generation? how...
18 October 2023 2,973 0 View
I am trying to do elastic property calculation in QE, with ibrav=8 using thermo_pw. But getting an error shown below. task # 14 from initialize_elastic_cons : error # 1...
29 August 2023 3,889 6 View
Hi, I want to model a heterojunction using orthorhombic Bi2MoO6 slab and graphene. Since the lattice symmetry is different for both I need to make them same crystal symmetry. Therefore , I need to...
24 July 2023 7,204 2 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
I created a file with my outgroup and ingroup species using Beauti, ran it in BEAST, viewed it in Tracer, and then used TreeAnnotator to create a file that I imported into RASP. Could someone...
28 July 2024 2,979 1 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
I am reaching out to seek your valuable advice and recommendations regarding the best software tools to use for this research. Specifically, I am looking for software with a user-friendly...
22 July 2024 3,794 1 View
Hey all, I need help testing for multivariate outliers using STATA for my master thesis. The literature recommends the Minimum Covariance Determinant (MCD) (Verardi & Dehon, 2010). I found the...
22 July 2024 8,821 2 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View