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Overall, we'd like to address the ordering of the molecular orbitals, particularly in how the Cartesian order is formatted. The Molden format can be found [here](http://www.cmbi.ru.nl/molden/molden_fo…
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This issue is related to the recent efforts of including and better representing excited species (#171, #172).
We have data for reactions of excited OH* from the FFCM1 project (including thermo for O…
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Hi!
Recently I'm reading your code in repo psi4/psi4numpy and know how to implement eom-ccsd method in python.
In the process of reading the code, I'm confused about the code block where you mak…
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If I want to build a Hamiltonian from UHF I would do the following in pyscf + OpenFermion + FQE. This uses the `build_hamiltonian` function to translate the FermionOperator into an FQE Hamiltonian. …
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### System Specs:
```
OS: MacOS Monterey 12.5.1
2,6 GHz 6-Core Intel Core i7
32 GB 2667 MHz DDR4
IDE: PyCharm 2022.3.2 (Community Edition)
```
### Software Specs:
```
Virtual Env: Conda env…
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I'm trying to calculate a potential energy surface for H2O double dissociation in a (4e,4o) active space using the input
```
molecule h2o {
0 1
symmetry c1
units bohr
O
H 1 R
H 1 R 2 110.6
}
…
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We want to plot the time dependent orbitals for diatom by using actions 2/3/4 and 8/9/10.When we choose 3D povray, it prompts us
** I did not find Density.Bat in the directory, thus povray will no…
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Hello! Thanks for wonderful works!
I want to make a CCSD calculation's molden file.
I looked at example/tools/02-molden.py, but it only had an example for RHF.
I wonder if there are any cha…
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Hello,
I used the following script to calculate localized orbitals of an ethane
molecule using the Foster-Boys localization method. When looking at the
orbitals, numbers 4 and 5 came out delocalize…
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Hello, thanks a lot for this repository and the instructions on how to use EXTBASIS.txt with gamess.
All works fine with d2tzvp except for molecules with iodine, e.g. iodomethane. The energy does n…