kyuuuuan

Discrepancy Between QMCPACK-Converted CSF Coefficients and Manual Calculations

3

**Problem Description:** When dealing with the generation of CSFs from four unpaired electrons in single occupation, I manually calculated two CSFs (CSF5 and CSF6), as shown in Figure 1. The...

**Describe the bug** During VMC optimization for the quintet and triplet states of Fe²⁺ ions, I encounter the error"Safeguard failure: checkConfigurations variance out of [0.5, 2.0]" and would appreciate some...