charge centre

Posted by Lukas F. Pasteka on April 03, 2010 at 00:51:18:

Hello

I'd like to add set of diffuse functions to the molecules centre of the charge but I am unable to locate it.

I know this topic was allready discussed here: /molcas/wwwboard/messages/489.html

But the provided answer didn't help me much. I know I should look at the origin of the dipole moment as a centre of the charge, but in the manual it is stated, that this is not the centre of the NET charge but the centre of the NUCLEAR charge. Which is true and which should I use?

Other problem is that the dipole moment origin does not change with geometry and is 0,0,0 no matter what.

Thank you for any hints or suggestions

Lukas

PS: Also I would like to kindly ask you if you could send me a copy of chapter from "Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy" regarding the building of Rydberg basis functions. My e-mail address is lixpas@chello.sk. I will be very grateful.

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if B is 1s22s22p1, what is Li?

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Comments:
: Hello : I'd like to add set of diffuse functions to the molecules centre of the charge but I am unable to locate it. : I know this topic was allready discussed here: /molcas/wwwboard/messages/489.html : But the provided answer didn't help me much. I know I should look at the origin of the dipole moment as a centre of the charge, but in the manual it is stated, that this is not the centre of the NET charge but the centre of the NUCLEAR charge. Which is true and which should I use? : Other problem is that the dipole moment origin does not change with geometry and is 0,0,0 no matter what. : Thank you for any hints or suggestions : Lukas : : PS: Also I would like to kindly ask you if you could send me a copy of chapter from "Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy" regarding the building of Rydberg basis functions. My e-mail address is lixpas@chello.sk. I will be very grateful.

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