diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index 5afe43d83abc361acee1696c195ab0097dadcb0e..7409b015e21ddeca9650a6f52ac5e4bd680f58c2 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -955,6 +955,10 @@ CORRELATION_GRADIENT_CORRECTION = [ 'XC_functional_name': "GGA_C_LYP", 'XC_functional_weight': 0.871, }], + 'xc_terms_subtract': [{ + 'XC_functional_name': 'LDA_C_LYP', + 'XC_functional_weight': 0.871, + }], 'xc_section_method': { 'x_qe_xc_igcc_name': "x3lp", 'x_qe_xc_igcc_comment': "X3LYP (Lee-Yang-Parr*0.871)",