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All questions asked by BStock

List all solved & unsolved questions asked by BStock

How to create list to track documents uploaded

1   SharePoint Asked on 11/17/2021

checklist  document  library  workflow 

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

education 

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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