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21 Open 3 Closed
21 Open 3 Closed
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Issues list

Issue026: MRCC can't properly read a fort.55 file when MINP has the ROHF keyword, unless it has extra lines in it MRCC problem
#25 opened May 20, 2024 by ndattani
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
6
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
Issue021: verbose=9 doesn't print out intermediate information (CPU time / progress / etc.) for FCI (it does for CISD) PySCF problem
#19 opened Jan 5, 2023 by ndattani
Davidson iterations are bad when more than 1 node is used. Arrow problem
#17 opened Jan 26, 2020 by ndattani
Downward trend in ENPT2 requiring ability to restart PT2 calcualtions, which is not currently possible. Arrow problem
#16 opened Jan 26, 2020 by ndattani
Very different trial eigenvalues for trial wavefunction initialization for 2 replicas of the same state. NECI problem
#15 opened Nov 9, 2019 by ndattani
RDMs don't work if system-replicas=1. Warning or Error should be given, or 2nd replica should be created anyway, for purpose of RDM? NECI problem
#14 opened Sep 21, 2019 by ndattani
Fatal error during Perturbative corrections to coupled-cluster calculations MRCC problem
#13 opened Jul 25, 2019 by ndattani
Scaling past 20,000 cores on NECI NECI problem
#12 opened Jul 25, 2019 by ndattani
@ndattani
When asking for 32b walkers, mneci seems to do single-replica.
#11 opened Jul 4, 2019 by ndattani
"The number of states in the walker list is less than the number you requested. All states will be used." NECI problem
#10 opened Jun 19, 2019 by ndattani
"Errors imminent. Increase MEMORYFACWALKERS, or reduce rate of growth." should probably say "MEMORYFACPART". MEMORYFACSPAWNED should be MEMORYFACSPAWN, TARGETWALKERS should be TOTALWALKERS NECI problem
#8 opened May 28, 2019 by ndattani
@ndattani
Integrals in CFOUR for big basis sets
#7 opened Apr 27, 2019 by ndattani
2
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
@ndattani
2
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
@ndattani
When working member is "2433, M", we have 2398777128 available, but when it's "2434, M" we only have 545820 MOLPRO problem
#3 opened Jan 12, 2019 by ndattani
4
AO -> MO transformation slightly different in CFOUR and MOLPRO
#2 opened Jan 6, 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
3
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