ADC(2) density matrix and transition density matrix
1 year 3 months ago - 1 year 3 months ago #908
by Edums
ADC(2) density matrix and transition density matrix was created 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:
and the error message:
The version of MRCC is February 2020. Thanks!
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
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 3 months ago by Edums.
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- mesterdavid
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1 year 3 months ago #909
by mesterdavid
Replied by mesterdavid on topic ADC(2) density matrix and transition density matrix
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
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 3 months ago - 1 year 3 months ago #910
by Edums
Replied by Edums on topic ADC(2) density matrix and transition density matrix
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
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 3 months ago by Edums.
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