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Re^2: Too many iterations in CPHF (MP2 gradient calc)

David Shobe
avidshobe@yahoo.com


Thanks, Alex.  (although now I look for the "search" button and can't see it).  Anyway, you wrote, at the link provided:

> These problematic cases should be further inspected to find out
> whether MP2 problems are caused by the use of inadequate basis
> set (and hence, the problems can be solved using better basis
> set),
> or are inherent to MP2 (e.g., because of milti-configuration
> nature of true wavefunction).

I doubt (although I could be wrong) that simple alkynes require a multireference model.  That leaves the basis set.  I think of larger basis sets as having more convergence difficulties but there could be exceptions.  I would have liked a triple-zeta basis set, but I also would like to be able to put in third-row elements (Ge-Br) and options are limited.  

Anyway, I am only trying to calculate heats of hydrogenation, compared to that of acetylene.  (R-CC-R' + CH3-CH3 --> R-CH2-CH2-R' + HCCH).  Using MP4/DZV(d,p)++//MP2/DZV(d,p) might actually be overkill for an isodesmic reaction like this.  I was in the habit of using CCSD//B3LYP methods (and a different computational chemistry program) for just about everything containing only s- and p- block elements, and it usually worked in a reasonable amount of time.  Now I can't use coupled cluster theory with your program (correct?) so I have to be a bit more judicious.

Regards,
--David Shobe





On Thu Mar 24 '16 10:11pm, Alex Granovsky wrote
-----------------------------------------------
>Dear David,

>if you search this site (using "search" button on the left) for mp2 cphf
>you will find the following link

>http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7026-869+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7026-869+00.htm

>Hope this help.

>Kind regards,
>Alex Granovsky
>
>
>
>On Wed Mar 23 '16 7:00am, David Shobe wrote
>-------------------------------------------
>>Hi again.   I am trying an MP2 optimization (see attached).  Although the SCF for this molecule converged without incident, I get the following error messages as soon as the MP2 code commences.  What is going on and how do I solve this in order to get the MP2 geometry?
>>
>>
>> -MP2- LAGRANGIAN     TOOK =      0.250 SECONDS

>> ..... SOLVING CPHF IN THE AO BASIS .....
>> MAXIMUM RESPONSE VECTOR ERROR= 6.937453E-02
>> MAXIMUM RESPONSE VECTOR ERROR= 1.104202E-01
>> MAXIMUM RESPONSE VECTOR ERROR= 1.952471E-01
>> MAXIMUM RESPONSE VECTOR ERROR= 3.263810E-01
>> MAXIMUM RESPONSE VECTOR ERROR= 5.714844E-01
>> MAXIMUM RESPONSE VECTOR ERROR= 9.756761E-01
>> MAXIMUM RESPONSE VECTOR ERROR= 1.678944E+00
>> MAXIMUM RESPONSE VECTOR ERROR= 2.874299E+00
>> MAXIMUM RESPONSE VECTOR ERROR= 4.925087E+00
>> MAXIMUM RESPONSE VECTOR ERROR= 8.430108E+00
>> MAXIMUM RESPONSE VECTOR ERROR= 1.442765E+01
>> MAXIMUM RESPONSE VECTOR ERROR= 2.468632E+01
>> MAXIMUM RESPONSE VECTOR ERROR= 4.223274E+01
>> MAXIMUM RESPONSE VECTOR ERROR= 7.224628E+01
>> MAXIMUM RESPONSE VECTOR ERROR= 1.235790E+02
>> MAXIMUM RESPONSE VECTOR ERROR= 2.113806E+02
>> MAXIMUM RESPONSE VECTOR ERROR= 3.615500E+02
>> MAXIMUM RESPONSE VECTOR ERROR= 6.183976E+02
>> MAXIMUM RESPONSE VECTOR ERROR= 1.057694E+03
>> MAXIMUM RESPONSE VECTOR ERROR= 1.809048E+03
>> MAXIMUM RESPONSE VECTOR ERROR= 3.094121E+03
>> MAXIMUM RESPONSE VECTOR ERROR= 5.292045E+03
>> MAXIMUM RESPONSE VECTOR ERROR= 9.051248E+03
>> MAXIMUM RESPONSE VECTOR ERROR= 1.548078E+04
>> MAXIMUM RESPONSE VECTOR ERROR= 2.647750E+04
>> MAXIMUM RESPONSE VECTOR ERROR= 4.528566E+04
>> MAXIMUM RESPONSE VECTOR ERROR= 7.745407E+04
>> MAXIMUM RESPONSE VECTOR ERROR= 1.324731E+05
>> MAXIMUM RESPONSE VECTOR ERROR= 2.265745E+05
>> MAXIMUM RESPONSE VECTOR ERROR= 3.875202E+05
>> MAXIMUM RESPONSE VECTOR ERROR= 6.627924E+05
>> MAXIMUM RESPONSE VECTOR ERROR= 1.133602E+06
>> MAXIMUM RESPONSE VECTOR ERROR= 1.938849E+06
>> MAXIMUM RESPONSE VECTOR ERROR= 3.316097E+06
>> MAXIMUM RESPONSE VECTOR ERROR= 5.671663E+06
>> MAXIMUM RESPONSE VECTOR ERROR= 9.700488E+06
>> MAXIMUM RESPONSE VECTOR ERROR= 1.659116E+07
>> MAXIMUM RESPONSE VECTOR ERROR= 2.837657E+07
>> MAXIMUM RESPONSE VECTOR ERROR= 4.853367E+07
>> MAXIMUM RESPONSE VECTOR ERROR= 8.300922E+07
>> MAXIMUM RESPONSE VECTOR ERROR= 1.419742E+08
>> MAXIMUM RESPONSE VECTOR ERROR= 2.428246E+08
>> MAXIMUM RESPONSE VECTOR ERROR= 4.153133E+08
>> MAXIMUM RESPONSE VECTOR ERROR= 7.103282E+08
>> MAXIMUM RESPONSE VECTOR ERROR= 1.214905E+09
>> MAXIMUM RESPONSE VECTOR ERROR= 2.077904E+09
>> MAXIMUM RESPONSE VECTOR ERROR= 3.553928E+09
>> MAXIMUM RESPONSE VECTOR ERROR= 6.078435E+09
>> MAXIMUM RESPONSE VECTOR ERROR= 1.039621E+10
>> MAXIMUM RESPONSE VECTOR ERROR= 1.778108E+10
>> MAXIMUM RESPONSE VECTOR ERROR= 3.041174E+10
>> MAXIMUM RESPONSE VECTOR ERROR= 5.201451E+10
>> MAXIMUM RESPONSE VECTOR ERROR= 8.896265E+10
>> MAXIMUM RESPONSE VECTOR ERROR= 1.521566E+11
>> MAXIMUM RESPONSE VECTOR ERROR= 2.602400E+11
>> MAXIMUM RESPONSE VECTOR ERROR= 4.450996E+11
>> MAXIMUM RESPONSE VECTOR ERROR= 7.612730E+11
>> MAXIMUM RESPONSE VECTOR ERROR= 1.302038E+12
>> MAXIMUM RESPONSE VECTOR ERROR= 2.226931E+12
>> MAXIMUM RESPONSE VECTOR ERROR= 3.808816E+12
>> MAXIMUM RESPONSE VECTOR ERROR= 6.514381E+12
>> MAXIMUM RESPONSE VECTOR ERROR= 1.114183E+13
>> MAXIMUM RESPONSE VECTOR ERROR= 1.905634E+13
>> MAXIMUM RESPONSE VECTOR ERROR= 3.259288E+13
>> MAXIMUM RESPONSE VECTOR ERROR= 5.574500E+13
>> MAXIMUM RESPONSE VECTOR ERROR= 9.534306E+13
>> MAXIMUM RESPONSE VECTOR ERROR= 1.630693E+14
>> MAXIMUM RESPONSE VECTOR ERROR= 2.789044E+14
>> MAXIMUM RESPONSE VECTOR ERROR= 4.770222E+14
>> MAXIMUM RESPONSE VECTOR ERROR= 8.158716E+14
>> MAXIMUM RESPONSE VECTOR ERROR= 1.395420E+15
>> MAXIMUM RESPONSE VECTOR ERROR= 2.386647E+15
>> MAXIMUM RESPONSE VECTOR ERROR= 4.081985E+15
>> MAXIMUM RESPONSE VECTOR ERROR= 6.981593E+15
>> MAXIMUM RESPONSE VECTOR ERROR= 1.194092E+16
>> MAXIMUM RESPONSE VECTOR ERROR= 2.042306E+16
>> MAXIMUM RESPONSE VECTOR ERROR= 3.493044E+16
>> MAXIMUM RESPONSE VECTOR ERROR= 5.974304E+16
>> MAXIMUM RESPONSE VECTOR ERROR= 1.021811E+17
>> MAXIMUM RESPONSE VECTOR ERROR= 1.747647E+17
>> MAXIMUM RESPONSE VECTOR ERROR= 2.989075E+17
>> MAXIMUM RESPONSE VECTOR ERROR= 5.112344E+17
>> MAXIMUM RESPONSE VECTOR ERROR= 8.743861E+17
>> MAXIMUM RESPONSE VECTOR ERROR= 1.495500E+18
>> MAXIMUM RESPONSE VECTOR ERROR= 2.557818E+18
>> MAXIMUM RESPONSE VECTOR ERROR= 4.374746E+18
>> MAXIMUM RESPONSE VECTOR ERROR= 7.482315E+18
>> MAXIMUM RESPONSE VECTOR ERROR= 1.279732E+19
>> MAXIMUM RESPONSE VECTOR ERROR= 2.188781E+19
>> MAXIMUM RESPONSE VECTOR ERROR= 3.743567E+19
>> MAXIMUM RESPONSE VECTOR ERROR= 6.402783E+19
>> MAXIMUM RESPONSE VECTOR ERROR= 1.095095E+20
>> MAXIMUM RESPONSE VECTOR ERROR= 1.872989E+20
>> MAXIMUM RESPONSE VECTOR ERROR= 3.203453E+20
>> MAXIMUM RESPONSE VECTOR ERROR= 5.479003E+20
>> MAXIMUM RESPONSE VECTOR ERROR= 9.370975E+20
>> MAXIMUM RESPONSE VECTOR ERROR= 1.602758E+21
>> MAXIMUM RESPONSE VECTOR ERROR= 2.741266E+21
>> MAXIMUM RESPONSE VECTOR ERROR= 4.688505E+21
>> .....  100 ITERATIONS CARRIED OUT    .....

>> FATAL: TOO MANY ITERATIONS IN CPHF!

>> ADDRESS 0x0067D73B HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>>


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