- Massimiliano Arca added an answer:Can anyone help me find out the MO composition in a metal complex?
- Maxim Tafipolski added an answer:Why Urey-Bradley term largely abandoned in modern force fields?
- Subrata Tewary added an answer:Can anybody help me how to calculate transition moment between ground to excited state in CASSF calculation using G09?
- Francesco Muniz-Miranda added an answer:How can I solve an imaginary frequency problem in transition metal complexes in gaussian?
- Ali Ghiami-Shomami added an answer:To purchase suitable gaussian version?
- Juan José Gamboa-Carballo added an answer:Can someone help me run an Energy Decomposition Analysis (EDA)?
- M. Farooq Wahab added an answer:What do you understand by the signs on the electrode potentials as used in electrochemistry?
- Solomon Jacobson added an answer:How to get the potential energy surface (PES) for adenine interacting with graphene using DFT?
- Ferhati Azedine added an answer:How do I install the Gaussrate interface for Polyrate?
- Bartłomiej Gostyński added an answer:Can I switch my GD2 dispersion model to a GD3 dispersion model in the wB97xD functional in Gaussian 09?
- Adedapo Adeyinka added an answer:Does anyone know a protocol to measure the intramolecular interactions energy between two oxygen atoms?
- Elbay Malikmammadov added an answer:How are the weights of potassium dihydrogen phosphate and dipotassium hydrogen phosphate obtained when preparing phosphate buffer?
- Matthew D. Miller added an answer:Anybody familiar with the freezing of atoms in gaussian software?
- Tatiana Korona added an answer:What quantum-chemical method is preferable to determine the dispersion interaction between the low-polar molecules?
- Ferhati Azedine added an answer:How to convert Gauusian 09 file to .xml using babel or obabel?
- Tatiana Korona added an answer:How to calculate the bond polarizability in a molecule?
- Paul Fleurat-Lessard added an answer:How to fix the direction of atoms in Gaussian?
- Ahsan Z Rizvi added an answer:How can I initialize a covariance matrix in Kalman filter based backpropagation algorithm?
- Tatiana Korona added an answer:Why do I have an error message in qcisd calculation?
- Tatiana Korona added an answer:How to run SCAN in gaussian software ?
- Xin-Yu Wang added an answer:What's the differences of "hopping", "tunneling" and "superexchange"?
- Behnam Farid added an answer:Can we consider the reduced mass of free particles equal to the yielded mass from combining these particles?
- M. K. Dwivedi added an answer:How can I partially optimize the molecular geometry by freezing atoms coordinates using GAMESS?
- Rosa Al-noor added an answer:Can anyone help with an error message (convergence failure) in Gaussian 09?
- Closed account added an answer:I was wondering if it is possible to perform a calculation in Gaussian 09 using MMFF94 forcefield?
- Alexey Nikitin added an answer:Is the hydrogen bond directed?
- Elie Kawerk added an answer:Is anyone an expert in electro-negativity and single electron density?
- Jacek Martynow added an answer:Is there any software to calculate the enantiomeric or diastereomeric excess in organic molecules?
- Devarajan Thangamani added an answer:What software can I use to compute the conceptual-DFT Fukui function?
- Antonio Del Zoppo added an answer:How can we derive the transmission probability of a charged particle in a parabolic barrier?