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Issue025: OpenMolcas CCSD(T) example from the documentation is not working for me.
OpenMolcas problem
#24
opened Mar 10, 2024 by
ndattani
Issue024: stability analysis doesn't work for O atom in 3-21G.
bug
Something isn't working
PySCF problem
#23
opened Jul 12, 2023 by
ndattani
Issue 023: CISD restart not working in PySCF for larger basis sets
bug
Something isn't working
PySCF problem
#21
opened Feb 21, 2023 by
ndattani
Davidson iterations are bad when more than 1 node is used.
Arrow problem
#17
opened Jan 26, 2020 by
ndattani
Fatal error during Perturbative corrections to coupled-cluster calculations
MRCC problem
#13
opened Jul 25, 2019 by
ndattani
stop_all(this_routine, "Not yet supported") should also say "turn off HISTSPAWN, PRINTFCIMCPSI, PRINTORBOCCS, HISTPARTENERGIES, HIST-SPIN-DIST" and it should be printed IMMEDIATELY after program start, instead of after several hours, as it does currently.
NECI problem
#6
opened Apr 18, 2019 by
ndattani
Maxexcit in NECI doesn't take into account when reference determinant changes
NECI problem
#5
opened Mar 9, 2019 by
ndattani
NO_OCC_NUMEBRS.1 should be called NO_OCC_NUMBERS.1 in NECI
NECI problem
#4
opened Feb 19, 2019 by
ndattani
MRCC correlation is up to 2 milli-Hartree above CFOUR for Si(^3P)
MRCC problem
#1
opened Apr 4, 2018 by
ndattani
ProTip!
no:milestone will show everything without a milestone.