good call on the solvent question... you might want to change the tags though, get you one step closer to refiner: it should probably only be tagged comp-chem and software
i am working with three molecular editors all time... molden for easy access, chemcraft for everything fancy and gOpenMol for orbitals, but only because I wrote a script way back...
ahhh i stll need to answer your question....
@PH13 yes delete them phys-chem and theo chem should be about the concepts, this question is about application of these concepts
not even sure if comp-chem is strictly necessary, but that one is fine i guess
as it is a Landeslizenz and as the Freistaat Thüringen is a great Sparfuchs, they bought a gaussian licence without support because it is cheaper ... this seams to result in the missing ability to update it
this is ridiculous... the Freistaat should always buy the most expensive one if it supplies it to the complete state otherwise you end up buying double and triples... or just don't care at all...
well... i wish you good luck
the best changes came after rev. A
there is an awesome feature for g09 rev D which lets you create cascades of reactions
you can access the checkpoint file of a previous calc with %oldchk=... and it copies it for you.
i can run a constrained TS geom opt -> full opt -> freq -> irc -> irc-opt -> irc-opt-freq all with one set of xyz and in a workflow... start it friday night, come back on moday and have all results you need
Much insight in quantum mechanics can be gained from understanding the solutions to the time-dependent non-relativistic Schrödinger equation in an appropriate configuration space. In vector Cartesian coordinates , the equation takes the form
in which is the wavefunction of the system, H is the Hamiltonian operator, and T and V are the operators for the kinetic energy and potential energy, respectively. (Common forms of these operators appear in the square brackets.) The quantity t is the time. Stationary states of this equation are found by solving the eigenvalue-eigenfunction (time-independent...
Three-body problem has two distinguishable meanings in physics and classical mechanics:
In its traditional sense, the three-body problem is the problem of taking an initial set of data that specifies the positions, masses and velocities of three bodies for some particular point in time and then determining the motions of the three bodies, in accordance with the laws of classical mechanics (Newton's laws of motion and of universal gravitation).
In an extended modern sense, a three-body problem is a class of problems in classical or quantum mechanics that model the motion of three particles.
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For a special case of the quantum three-body problem known as the hydrogen molecular ion, the eigenenergies are solvable analytically (see discussion in quantum mechanical version of Euler's three-body problem) in terms of a generalization of the Lambert W function.
In 1975, physicist Jack Hetherington added his Siamese cat Chester as author, under the name “F.D.C. Willard,” for a paper published in Physical Review Letters. According to Wikipedia, he did that because the journal objected to his use of “we” when writing as a sole authors, so he added his cat.
A fenestrane in organic chemistry is a type of chemical compound with a central quaternary carbon atom which serves as a common vertex for four fused carbocycles. They can be regarded as spiro compounds twice over. Because of their inherent strain and instability, fenestranes are of theoretical interest to chemists. The name—proposed in 1972 by Vlasios Georgian and Martin Saltzman—is derived from the Latin word for window: Fenestra.
The smallest member of the family, consisting of 4 fused cyclopropane rings is [3.3.3.3]fenestrane or pyramidane—a molecule with an extensive history on its own. In...
I'm reading through old questions and there is a distracting proliferation of "welcome comments" by Martin:
Welcome to chemistry.se! If you have questions about how to beautify
your posts, have a look at the help center. Do you want to know more
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