Printing properties from Hermite/**INTEGRALS

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sujona
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Printing properties from Hermite/**INTEGRALS

Post by sujona » 19 Sep 2018, 08:18

The manual section on Hermite says you can use keywords like .CARMOM or .DIPGRA to integrate molecular properties operators. How do I print the moments/expectation values? .PROPRI seems to do something different.

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magnus
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Re: Printing properties from Hermite/**INTEGRALS

Post by magnus » 19 Sep 2018, 10:24

The **INTEGRALS section is for integral evaluation. To calculate properties you should use either the properties module (chapter 28) or the more general response module (chapter 29). Examples are given in chapters 7-11.

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Re: Printing properties from Hermite/**INTEGRALS

Post by sujona » 19 Sep 2018, 20:13

Hi Magnus. I kind of realized this, but I can not find in the manual how to print the tensors. I specifically want to print moments of charge (tracefull multipoles) and their gradietns w.r.t. external fieldgradients (linear response). I found keywords for printing the moments up to third order (.THIRMOM) and for to dip-dip, dip-quad and quad-duad traceless polarisabilities with .DIPLEN and .QUADMOM. But apparently Dalton could produce arbitrary order of the moments and probably also higher order linear polarizabilities.

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magnus
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Re: Printing properties from Hermite/**INTEGRALS

Post by magnus » 21 Sep 2018, 08:41

Sorry for the late reply. I somehow missed your post. Ok, so I don't know if this is still relevant but in any case what you need to do is to run a response calculation, and then, first of all, to specify in the integrals section up to which order you want the Cartesian moments using .CARMOM, then add the labels under **RESPONSE using .PROPAV to get the multipole moments, and under *LINEAR using .PROPRT to get the linear response. The format of the labels is CMiijjkk, where ii, jj, and kk denote x, y, and z components, respectively. For example

Code: Select all

**DALTON
.RUN RESPONSE
**INTEGRALS
.CARMOM
3
**WAVE FUNCTIONS
.HF
**RESPONSE
.PROPAV
CM010000
.PROPAV
CM000100
.PROPAV
CM000001
.PROPAV
CM020000
.PROPAV
CM010100
.PROPAV
CM030000
.PROPAV
CM020001
*LINEAR
.PROPRT
CM010000
.PROPRT
CM000100
.PROPRT
CM000001
.PROPRT
CM020000
.PROPRT
CM010100
.PROPRT
CM030000
.PROPRT
CM020001
**END OF
This will calculate the integrals of all component up to and including third order. In addition, it will calculate the x, y, and z components of the dipole, the xx, and xy components of the quadrupole, and the xxx and xxz components of the octopole. So this means you need to add explicitly each component that you want using .PROPAV and .PROPRT. At least this is necessary as far as I know.

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Re: Printing properties from Hermite/**INTEGRALS

Post by sujona » 24 Sep 2018, 15:02

No problem, thanks a lot again! This is very nice, it works perfectly. Those keywords were a bit hard to spot.

Just to make sure. In the description of .PROPAV it says it gives vibrationally averaged properties as specified under *PROPAV. I have no such section and haven't done any geometry optimization (which I guess might produce a Hessian). Does this men I get the properties for the input geometry?

Jonatan

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magnus
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Re: Printing properties from Hermite/**INTEGRALS

Post by magnus » 24 Sep 2018, 15:11

That's a different .PROPAV :-) In this input you are using the .PROPAV under **RESPONSE which is described in section 29.1.1 on page 344 of the Dalton2016 manual.

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Re: Printing properties from Hermite/**INTEGRALS

Post by hjaaj » 24 Sep 2018, 15:16

This is because there are two different .PROPAV keywords, one in the **NMDDRV section and one in the **RESPONSE section. The vibrational averaging is the first one, using numerical derivatives, while the second one under **RESPONSE just calculates the expectation value at the specified geometry, and this is the option Magnus was referring to.

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Re: Printing properties from Hermite/**INTEGRALS

Post by sujona » 27 Sep 2018, 07:01

OK, I see. Thanks!

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