[molpro-user] Triplet state calculations

Alan Chien alandc at umich.edu
Tue Feb 18 20:55:58 GMT 2014

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> 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>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
>>  *From:* Alan Chien <alandc at umich.edu>
>> *Date:* 2014-02-17 13:40
>> *To:* 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      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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