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Issue026: MRCC can't properly read a fort.55 file when MINP has the ROHF keyword, unless it has extra lines in it

#25

· ndattani opened

on May 20, 2024

Issue025: OpenMolcas CCSD(T) example from the documentation is not working for me.

OpenMolcas problem

#24

· ndattani opened

on Mar 10, 2024

Issue024: stability analysis doesn't work for O atom in 3-21G.

#23

· ndattani opened

on Jul 12, 2023

Issue 023: CISD restart not working in PySCF for larger basis sets

#21

· ndattani opened

on Feb 21, 2023

Issue021: verbose=9 doesn't print out intermediate information (CPU time / progress / etc.) for FCI (it does for CISD)

#19

· ndattani opened

on Jan 5, 2023

Davidson iterations are bad when more than 1 node is used.

#17

· ndattani opened

on Jan 26, 2020

Downward trend in ENPT2 requiring ability to restart PT2 calcualtions, which is not currently possible.

#16

· ndattani opened

on Jan 26, 2020

Very different trial eigenvalues for trial wavefunction initialization for 2 replicas of the same state.

#15

· ndattani opened

on Nov 9, 2019

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?

#14

· ndattani opened

on Sep 21, 2019

Fatal error during Perturbative corrections to coupled-cluster calculations

#13

· ndattani opened

on Jul 25, 2019

Scaling past 20,000 cores on NECI

#12

· ndattani opened

on Jul 25, 2019

When asking for 32b walkers, mneci seems to do single-replica.

#11

· ndattani opened

on Jul 4, 2019