All questions asked by Alberto

List all solved & unsolved questions asked by Alberto

PDF reader that saves sessions on macos

2 Software Recommendations Asked on 09/10/2020

I get this error in Gaussian09 even though I have enough memory. "Error termination in NtrErr: NtrErr called from FIOCnC." Any suggestions?

1 Matter Modeling Asked on 01/05/2022

computational chemistry coupled cluster gaussian quantum chemistry

Why are single excitations ignored in the MP2 component of double hybrid functional calculations?

1 Matter Modeling Asked on 01/05/2022

ab initio calculations density functional theory functional many body perturbation theory quantum chemistry

Regarding oscillatory strength theoretical units to experimental ones

1 Matter Modeling Asked on 01/03/2022

density functional theory mathematical modeling quantum chemistry spectroscopy td dft

How well can we model chemical synthesis?

3 Matter Modeling Asked on 01/01/2022

computational chemistry materials design

Is it required to sample the full reaction coordinate in umbrella sampling?

1 Matter Modeling Asked on 01/01/2022

binding energy enhanced sampling

How to find good universities for matter modeling?

1 Matter Modeling Asked on 12/25/2021

What does the Neighbor command do in LAMMPS?

1 Matter Modeling Asked on 12/22/2021

lammps molecular dynamics molecular interactions molecular modeling software

For software that does not support FCIDUMP format, what format is used and how can we get the software to interact with FCIDUMP integrals?

2 Matter Modeling Asked on 12/22/2021

fcidump integrals one topic per answer orca software

How do the various programs read or write integrals in FCIDUMP format?

1 Matter Modeling Asked on 12/20/2021

electronic structure fcidump integrals one topic per answer software

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