ADC(2) density matrix and transition density matrix

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1 year 2 weeks ago - 1 year 2 weeks ago #908 by Edums
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:
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:
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!
Last edit: 1 year 2 weeks ago by Edums.

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1 year 2 weeks ago #909 by mesterdavid
Dear Edums,
calculation of first-oder properties at the level of ADC(2) is an ongoing project. Unfortunately, this is not available at this stage.

Best regards,
David

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1 year 1 week ago - 1 year 1 week ago #910 by Edums
Dear David,
oh, I see, thank you very much. Is there any chance of retrieving the matrix elements of the density matrix for ADC(2) corresponding to the excited states? If yes, do you see any possibility of calculating charges fit to the electrostatic potential for this density?
Thanks,

Edums
Last edit: 1 year 1 week ago by Edums.

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