[molpro-user] Check if bands are infrared active

[Gang Li]

Dear Molpro user,

I am doing some harmonic frequency calculations on CH3OOH. Apology for my
following basic question. Does anyone know how to check if the calculated
vibrational band is infrared active?

Best wishes,
Gang


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Today's Topics:

   1. Re: DF-DFT-SAPT calculation requires too much memory (Andy May)
   2. induced multipoles (Keith McLaughlin)


----------------------------------------------------------------------

Message: 1
Date: Tue, 12 Jul 2011 13:47:33 +0100
From: Andy May <MayAJ1 at cardiff.ac.uk>
Subject: Re: [molpro-user] DF-DFT-SAPT calculation requires too much
	memory
To: WU Yanbin <wuyb02 at gmail.com>
Cc: molpro-user at molpro.net
Message-ID: <4E1C4265.7000700 at cardiff.ac.uk>
Content-Type: text/plain; charset="iso-8859-1"

Yanbin,

This job should not require anywhere near that amount of memory. What 
happens if you run the example without the 'memory' directive you added? 
Please find attached the output of this job on our machines, which took 
under 1 minute with 8 processes.

How many cores are there on the node where you ran the 8 processes? 
There should be no MPI communication issues since the job was run on 
only 1 node. Perhaps there are problems with the disk I/O, are any of 
the disks (/scratch and /u) lustre/NFS mounted?

I also notice this is PL1, I suggest to install PL23 to get the latest 
updates and bug fixes.

Best wishes,

Andy

On 05/07/11 20:18, WU Yanbin wrote:
> Hi, everyone,
>
> I'm trying to do DF-DFT-SAPT calculations. And I started with the sample
> example of Ne-Ar interactions.
>
> The calculation was ran with 8 processors.
> The job required 490GB memory. If the allocated memory is smaller than
> 400GB, the job would be killed due to inadequate memory.
>
> The simulation time for the job is around one hour, which is much long
> than DFT-SAPT calculation of the same system (which only takes about 1
> minute with 500MB memory).
> The computation resources I'm using is a distributed-memory system. And
> I would like to provide more details of the clusters if necessary.
>
> Despite the long simulation time, the simulation result is the same as
> the sample output.
>
> The input and output file are attached.
>
> Is there any keyword I should use to reduce the memory use and
> simulation time?
> If I'm speculating that the density fitting code is not compiled
> properly, anything I should do to verify that and how I can fix this
> compiling problem?
>
> Any hint is appreciated. Do let me know if the question is not made clear.
>
> Thank you.
>
> Best,
> Yanbin
>
>
>
> _______________________________________________
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> Molpro-user at molpro.net
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Message: 2
Date: Tue, 12 Jul 2011 11:42:03 -0400
From: Keith McLaughlin <keythree at gmail.com>
Subject: [molpro-user] induced multipoles
To: molpro-user at molpro.net
Message-ID:
	<CAJGkk0dMUCM-nxnYJNY7Ljk-6K82mW5uJCKYKddCFofhur=XaA at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

Hello,

I've used molpro's DMA to determine the total quadrupole for a hydrogen
molecule. This is simple since dma gives the total multipoles at the origin.

Now, I'd like to introduce a second hydrogen molecule, and determine the
induced dipole and quadrupole on the 1st hydrogen molecule. Is there any way
to do this? I've tried using the "ADD" command, but I get an error.

--
Keith McLaughlin, M.S.
University of South Florida
Dept. of Physics/Chemistry
home.3mcs.info
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