diff --git a/mol/H2.xyz b/mol/H2.xyz index 78ebb0e..a913094 100644 --- a/mol/H2.xyz +++ b/mol/H2.xyz @@ -1,4 +1,4 @@ 2 H 0.00000000 0.0 0.0 -H 0.00000000 0.0 0.74031892 +H 0.00000000 0.0 1.135 diff --git a/src/GW/RGW.f90 b/src/GW/RGW.f90 index 73e723a..e53062d 100644 --- a/src/GW/RGW.f90 +++ b/src/GW/RGW.f90 @@ -162,7 +162,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii ! Perform CC-based G0W0 calculation !------------------------------------------------------------------------ - doccG0W0 = .true. + doccG0W0 = .false. if(doccG0W0) then