[molpro-user] Triplet state calculations

[Alan Chien]

Thanks for the input. The indication seems to be that my installation is
incorrect.

I'll try re-installing Molpro as suggested by Andy.

I'll be sure to update this thread once complete.

Thanks,
Alan Chien


On Wed, Feb 19, 2014 at 3:04 AM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:

> Alan,
>
> I've built a version as similar as possible (ifort, MKL, same
> version/patchlevel of Molpro) and the input runs for me. I would guess it's
> the compiler version which seems quite old, perhaps the compiler is making
> a mistake whilst optimizing one of the files (I tested with 14.0.2).
>
> If you've access to a more recent ifort try that, or if not try using the
> latest (4.8.2) gfortran. It could well be the case that a new version of
> gfortran outperforms this old version of ifort anyway.
>
> Best wishes,
>
> Andy
>
> On 18/02/14 20:55, Alan Chien wrote:
>
>> Update: this error also occurs on a _serial_ version of Molpro which
>>
>> we've been running for a while. Similarly, it seg faults after trying to
>> access the 2100.2 record. There is an extra line  at the end of the
>> Molpro output -  "GLOBAL ERROR fehler on processor  0."
>>
>> ~Alan Chien
>>
>>
>> On Tue, Feb 18, 2014 at 1:14 PM, Alan Chien <alandc at umich.edu
>> <mailto:alandc at umich.edu>> wrote:
>>
>>     The output is attached. The program quits after trying to read from
>>     a record -> "Reading UHF information from record   2100.2". I know
>>     it says UHF, but I'm assuming its just a textual bug since I ran a
>>     HF command, which is restricted HF according to the manual. Just to
>>     check, I ran it with RHF as the command and the same error occurs.
>>
>>     The error log is also attached. You can see it mentions a seg fault.
>>     That, plus the fact that the program output has no errors before it
>>     crashes, made me suspicious of my installation vs the actual program.
>>
>>     As for Bin's suggestions, 1) using the WF card gives the same
>>     behavior as the SET card and gives the same error log.
>>     2) Running in uccsd(t) goes to completion, but I would like to have
>>     restricted orbitals in the end, thus the rmp2. Am i correct in
>>     assuming this suggestion was just to test whether the HF code was
>>     working correctly?
>>
>>     Finally, it may be worth noting that I'm running this on a parallel
>>     version of molpro and I'm using 2 processors for this h2o test. Just
>>     an extra piece of info that may or may not be helpful.
>>
>>     Thank you all of your time,
>>     Alan Chien
>>
>>
>>     On Tue, Feb 18, 2014 at 11:02 AM, binjiang.nju
>>     <binjiang.nju at gmail.com <mailto:binjiang.nju at gmail.com>> wrote:
>>
>>         __
>>
>>         Alan Chien,
>>         It seems to me that the problem is in the rmp2 command. Can you
>>         change it to a uccsd(t) and see what will happen?
>>         In addition, I usually use wf,nelec,symm,spin for calculations,
>>         for example, it is wf,10,1,2 for the H2O( 3^A_1) triplet state.
>>         Hope this helps.
>>         Best, Bin.
>>         ------------------------------------------------------------
>> ------------
>>         Bin Jiang____
>>
>>         Department of Chemistry and Chemical Biology
>>         University of New Mexico
>>         Albuquerque, NM, 87106
>>         binjiang.nju at gmail.com <mailto:binjiang.nju at gmail.com>____
>>         *From:* Alan Chien <mailto:alandc at umich.edu>
>>         *Date:* 2014-02-17 13 <tel:2014-02-17%C2%A013>:40
>>         *To:* molpro-user at molpro.net <mailto:molpro-user at molpro.net>
>>         *Subject:* [molpro-user] Triplet state calculations
>>
>>         Hello all,
>>
>>         I'm trying to figure out how to triplet state calculations
>>         single point energy calculations.
>>
>>         It seems that all i have to do is set spin to 2. But all of my
>>         runs quit soon after it enters the rmp2 portion of the
>> calculation.
>>
>>         Does anything in my input look wrong to anyone?
>>
>>
>>             ***,H2O Geom Opt.
>>             geometry={
>>             O        0.3055720076 <tel:3055720076>  1.5171722167
>>
>>         -0.0002576327
>>             H        1.2948983799  1.4743170340      0.0001818921
>>             H        0.0162065756  0.5701892449      0.0094546691
>>             }
>>             basis=VTZ
>>             SET,SPIN=2
>>             hf
>>             rmp2
>>
>>         Or does this input work for anyone else? Maybe its my
>>         installation that's incorrect?
>>
>>         Thanks for any help
>>         Alan Chien
>>
>>
>>
>>
>>
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>>
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