Dear all,
Does the spin orbit coupling contribution allow for inclusion in a MECP calculation? When I add the CALC SOC=1 command to the input file, spin orbit coupling is calculated for each cycle, but the finished MECP structure and energy are the same as they were before (without CALC SOC=1).
Thank you for your help
My input:
$molecule
-1 1
N1
O2 N1 RNO
O3 N1 RNO O2 AONO
RNO = 1.50
AONO = 100
$end
$rem
JOBTYPE = opt
METHOD = soscis(d0)
BASIS = aug-cc-pVDZ
AUX_BASIS = rimp2-aug-cc-pVDZ
PURECART = 1111
CIS_N_ROOTS = 4
CIS_TRIPLETS = false
CIS_SINGLETS = true
MEM_STATIC = 900
MEM_TOTAL = 1950
MECP_OPT = true
MECP_STATE1 = [0,2]
MECP_STATE2 = [0,3]
MECP_METHODS = mecp_direct
CALC_SOC 1
$end