Hello,
is there any way to compute a population analysis using the density matrix and the transition density matrix in ADC(2)? Choosing dens =1 or 2, nsing=2, and calc=ADC(2) give errors. Thanks a lot!
This is my input:
Code:
basis=def2-SVP
calc=ADC(2)
nsing=2
mem=32GB
verbosity=3
tprint=0.1
dens=1
geom=xyz
12
N -0.0084300000000 0.0000000000000 0.0034500000000
C -0.0084300000000 0.0000000000000 1.3683700000000
H 0.9679700000000 0.0000000000000 1.8284800000000
C -1.1537400000000 0.0000000000000 2.0785900000000
H -1.1473199999999 0.0000000000000 3.1556500000000
C -2.4161199999999 0.0000000000000 1.3870400000000
O -3.5290900000000 0.0000000000000 1.9140500000000
N -2.3128799999999 0.0000000000000 -0.0052100000000
H -3.1789100000000 0.0000000000000 -0.5302900000000
C -1.1575500000000 0.0000000000000 -0.7483000000000
O -1.1521500000000 0.0000000000000 -1.9741100000000
H 0.8644200000000 0.0000000000000 -0.5051200000000
and the error message:
Code:
Executing prop...
Allocation of 32.0 Gbytes of memory...
Corrupted file VARS!
Variable nblascf is missing!
Please run integ first!
Fatal error in exec prop.
Program will stop.
The version of MRCC is February 2020. Thanks!
