computational chemistry - B3LYP Explained - Chemistry Stack …
Nov 1, 2016 · In my inorganic chemistry class, we were introduced to computational chemistry. We are told to use B3LYP theory in the program, but we never actually learned any of the …
Newest 'computational-chemistry' Questions
Oct 21, 2025 · A field which employs computers to model and study chemical systems and chemical behavior, using various models, from approximations of the Schrödinger equation to …
computational chemistry - What's the difference between PBE and …
May 23, 2014 · computational-chemistry theoretical-chemistry quantum-chemistry density-functional-theory Share Cite edited May 23, 2014 at 2:05
computational chemistry - PBE vs. PBEPBE functional - Chemistry …
Jul 19, 2017 · computational-chemistry density-functional-theory See similar questions with these tags.
Computational Chemistry (Ab Initio), what should I study?
Apr 11, 2015 · Quantum chemistry. With a background you can now proceed to understand the conventional methods of quantum chemistry. For this I would recommend Modern Quantum …
computational chemistry - Why a TS must have only one negative ...
Nov 7, 2017 · The vibrational frequencies are related to second derivatives; a minimum will have only positive frequencies while transition state should have one negative frequency. The …
Why is FORTRAN so commonly used in computational chemistry?
Feb 6, 2015 · I noticed there are a few things written in C and C++, but there is an oddly large proportion of software used in computational chemistry that is written in FORTRAN (in which I …
computational chemistry - Is my method restricted or unrestricted …
Jun 13, 2025 · I am doing geometry optimization in Gaussian on a cobalt(II) complex with bidentate phenoxy-imine ligands. In a recent discussion with a laboratory groupmate, they …
How to choose the best method and basis set for a calculation in ...
Dec 29, 2015 · How to choose the best method and basis set for a calculation in computational chemistry? Ask Question Asked 9 years, 11 months ago Modified 1 year, 7 months ago
computational chemistry - Modern open-source tools for …
Dec 21, 2016 · Going from a list of shifts to a spectrum is unfortunately a non-trivial problem: see my answer for more info. However, if all one wants are the chemical shifts (and/or couplings), …