Mauger Nastasia

Hello, While performing SHCI (stochastic) on He with increasing values of sweep_eepsilon (the first value is always kept at 9e-1, and the second value is modified), I aim to obtain...

Hello, I am trying to run a CASSCF calculation with QP2 in order to compare my results with those obtained from GAMESS. I’m using the following setup to run it:...

[WIP] Degenerated CI Optimization

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## Proposed changes This PR is related to an [issue](https://github.com/QMCPACK/qmcpack/issues/5581) where I requested the ability to add constrained optimization for degenerate CI coefficients. ## What type(s) of changes does this...

How to Optimize Orbitals and CI Coefficients

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Hello, I want to optimize my orbitals along with CI coefficients and the Jastrow factor produce by GAMESS. My XML file has two `` entries—does this mean I need to...

Cusp Correction & nstates Issues in QMCPACK

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I am trying to export CASSCF wavefunctions generated using QP2. Because the converter treats all MOs as the number of states, after the conversion is done, I manually modify the...

CI Optimization and Symmetry Loss

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**Is your feature request related to a problem? Please describe.** I'm working on benzene and optimizing CI coefficients from a CAS(6,6) calculation. Before optimization, I had several degenerate CSF coefficients...

Problem export CASSCF wavefunctions produce by PySCF

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**Describe the bug** Impossible to export CASSCF wavefunctions produce by PySCF I am trying to export a CAS(2,2) wavefunction using PySCF. However, when I run the following command: `convert4qmc -orbitals...