diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py index 9ddb78cf52c97bb808a3f49db9f167790781324b..d23e1ffe974341b758623f92e20ac7c00895eeba 100644 --- a/parser/parser-orca/orca_parser.py +++ b/parser/parser-orca/orca_parser.py @@ -235,7 +235,7 @@ def buildSinglePointMatcher(): startReStr = r"\s*SCF ITERATIONS\s*", sections = ["section_scf_iteration"], subMatchers = [ - SM(r"\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_total_energy_scf__hartree>[-+0-9.eEdD]+)", repeats = True), + SM(r"\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_scf_total_energy__hartree>[-+0-9.eEdD]+)", repeats = True), ] ), # ***************************************************** @@ -396,7 +396,7 @@ def buildSinglePointMatcher(): startReStr = r"\s*TOTAL SCF ENERGY\s*", sections = ["section_single_configuration_calculation"], subMatchers = [ - SM(r"\s*Total Energy\s+:\s+(?P<x_orca_total_energy__hartree>[-+0-9.eEdD]+)"), + SM(r"\s*Total Energy\s+:\s+(?P<energy_total__hartree>[-+0-9.eEdD]+)"), # Energy Components: SM(name = 'Final energy Components', startReStr = r"\s*Components:\s*",