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Christopher Bayly and I have been thinking that perhaps we should, at this stage, build in the infrastructure for off-center charges ("lone pair", sigma hole) into the SMIRFF format before we get to p…
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Move the common tasks in `__init__` to the base class and create an abstract method `self.solve` that fills the orbital energies and coefficients. I think the initalization should look something like…
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We need to split MolecularOperator into two classes: one that is specialized for RDMs and the other which is specialized for Hamiltonians. We could have both of these inherit from a common parent whic…
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Hi guys,
I have been experimenting with symlinks to conda distributions. They have been working generally fine, but I am facing some issues with psi4.
I've started with the tests. Running: `pyte…
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Hi guys,
hope you are alright!
Is there a way to tell orbkit.core that it should only calculate certain MOs? At the moment I have something like:
`orb = core.rho_compute(qc, calc_mo=True, slice_le…
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Builds of Avogadro 1.2 are failing in Fedora 24.
Here is the error message:
```
[ 51%] Building C object libavogadro/src/extensions/symmetry/libmsym/CMakeFiles/msym.dir/src/orbital.c.o
In file includ…
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The Symmetry of each MO is reported in the output file (right below the energy), but it is evidently not parsed. Therefore the WebMO View Jobs page does not list the MO symmetries. (job 8: CHFO - sy…
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Dear Sebastian,
Can you tell me how to calculate dmrg oscillator strength
of the excited states from 1-rdm ? I need to calculate dmrg optical spectrum.
Is there any possibility to plot dmrg orbita…
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The molecular orbital viewer crashes on certain conditions. One of this condition is a pure atom without other atoms present. Consider this example of a simple hydrogen atom .fchk -> crash on every ca…
cryos updated
8 years ago
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When I want to save any molecules create with Avogadro 1.1.0 or 1.1.1 under Windows 7 64bit or Windows 10 64 bit, the program crash and close.
With 1.0.3 I have no problem, but this version can't rand…
cryos updated
8 years ago