### Response theory using PEQM

Posted:

**27 Dec 2015, 11:25**Respected Dalton users,

Is it possible to perform linear- and/or quadratic-response theory calculations using QM/MM with polarizable embedding scheme?

I tried to run it using some guessed inputs (attached). The calculations finished successfully but I'm not sure whether or not it is correct. Please have a look at the inputs and tell me whether it is right or not.

I just took the potential file from DALTON manual. It is as follows:

! two water molecules

@COORDINATES

10

AA

O -3.328 -0.103 -0.0

H -2.503 0.413 0.0

H -4.039 0.546 -0.0

X -2.916 0.154 -0.0

X -3.683 0.221 -0.0

O 1.742 2.341 -0.0

H 0.841 1.971 -0.0

H 1.632 3.298 0.004

X 1.291 2.156 -0.0

X 1.687 2.819 0.001

@MULTIPOLES

ORDER 0

6

1 -0.742

2 0.369

3 0.372

6 -0.742

7 0.369

8 0.372

With best regards,

Mehboob

Is it possible to perform linear- and/or quadratic-response theory calculations using QM/MM with polarizable embedding scheme?

I tried to run it using some guessed inputs (attached). The calculations finished successfully but I'm not sure whether or not it is correct. Please have a look at the inputs and tell me whether it is right or not.

I just took the potential file from DALTON manual. It is as follows:

! two water molecules

@COORDINATES

10

AA

O -3.328 -0.103 -0.0

H -2.503 0.413 0.0

H -4.039 0.546 -0.0

X -2.916 0.154 -0.0

X -3.683 0.221 -0.0

O 1.742 2.341 -0.0

H 0.841 1.971 -0.0

H 1.632 3.298 0.004

X 1.291 2.156 -0.0

X 1.687 2.819 0.001

@MULTIPOLES

ORDER 0

6

1 -0.742

2 0.369

3 0.372

6 -0.742

7 0.369

8 0.372

With best regards,

Mehboob