Commit 9589bcb3 authored by Simoes Brambila, Danilo (brambila)'s avatar Simoes Brambila, Danilo (brambila)
Browse files

Fixed the acquisition of CI/CCSD calculations

parent 4260d9ec
......@@ -594,9 +594,9 @@ def buildCIMatcher():
return SM(name = 'CI',
startReStr = r"\s*ORCA-MATRIX DRIVEN CI\s*",
sections = ["section_method", "section_single_configuration_calculation"],
fixedStartValues = {
"electronic_structure_method": "CI"
},
# fixedStartValues = {
# "electronic_structure_method": "CI"
# },
subMatchers = [
SM(r"\s*Correlation treatment\s*\.\.\.\s*(?P<electronic_structure_method>[()a-zA-Z0-9.]+)"),
SM(r"\s*Single excitations\s*\.\.\.\s*(?P<x_orca_single_excitations_on_off>[a-zA-Z]+)"),
......
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