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Error with GAMESS CI wavefunctions (convert4qmc and QMC energies) #5789

@NastaMauger

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@NastaMauger

Hello,

I am trying to export a CI calculation done with GAMESS. Following the manual, I ran a job using SCFTYP=NONE, CITYP=GUGA, and PRTMO=.T.. The GAMESS job converges smoothly.

I then exported the wavefunction using:
convert4qmc -gamess ci.out -ci ci.out -addCusp -production -readInitialGuess 510

However, when computing the energy without a Jastrow factor (to evaluate the cusp correction), I obtain an energy of
−230.762128 ± 0.017840,
whereas the GAMESS output reports
CI EIGENSTATE 1 TOTAL ENERGY = −230.8620665156
This discrepancy seems too large to be expected. Am I missing something in the export or setup?
I have attached my GAMESS output and the Cusp.xml for reference. Thank for your help
ci.out.txt
Cusp.xml

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