[molpro-user] Differences between 2010.1 and 2012.1 (UKS)

[Javier Cerezo]

I just realized that I reported the SCF output wrongly (drawbacks of 
copy-pasting..). Here are the actual info (DDIF and GRAD for 2012.1 
updated):

2010.1.-
Last iteration: 46
DDIF = 0.421D-05
GRAD=0.788D-06
Energy change = 1.44E-6
Energy=-1793.40448762

2012.1.-
Last iteration: 38
DDIF = 0.318D-05
GRAD=0.553D-06
Energy change = 6.80E-7
Energy=-1793.4037537

Javier

El 31/05/13 11:23, Javier Cerezo escribió:
> Dear Molpro users,
>
> I am comparing the performance of versions 2010.1 and 2012.1 by 
> running the same job with both of them. The computation is a {UKS, 
> B3LYP3} (I attached the input at the end of the message) which 
> according to what I understand from the manual, should be using the 
> same settings (namely, the same grid). As expected, the newer version 
> performs better by achieving convergence in less SCF cycles and taking 
> less time for each iteration. However, the final energy is not the 
> same in both cases, with a difference, E(2012.1)-E(2010.1), of 0.0007 
> hartrees (~0.46kcal/mol). I understand that it is an small difference 
> (at least below the "chemical accuracy") but I was wondering why both 
> versions did not lead to the same results and if there is any change 
> in settings of thresholds that I am missing.
>
> Here you have some info about the SCF in both cases.
>
> 2010.1.-
> Last iteration: 46
> DDIF = 0.421D-05
> GRAD=0.788D-06
> Energy change = 1.44E-6
> Energy=-1793.40448762
>
> 2012.1.-
> Last iteration: 38
> DDIF = 0.421D-05
> GRAD=0.788D-06
> Energy change = 6.80E-7
> Energy=-1793.4037537
>
>
> The same input is used, which follows
>
> ***
> ! Set max memory in the cluster (8GB)
> memory,228,m
>
> file,2,wavefunction.wfu
>
> basis={
>  default=cc-pVDZ
> ! LANL2TZ from BSE for Ni
> ! NICKEL       (5s,5p,6d) -> [5s,5p,4d]
> s, NI , 7.6200000, 2.2940000, 0.8760000, 0.1153000, 0.0396000
> c, 1.1, 1
> c, 2.2, 1
> c, 3.3, 1
> c, 4.4, 1
> c, 5.5, 1
> p, NI , 23.6600000, 2.8930000, 0.9435000, 0.0840000, 0.0240000
> c, 1.1, 1
> c, 2.2, 1
> c, 3.3, 1
> c, 4.4, 1
> c, 5.5, 1
> d, NI , 42.7200000, 11.7600000, 3.8170000, 1.1690000, 0.2836000, 
> 0.0898000
> c, 1.3, 0.0372699, 0.1956103, 0.4561273
> c, 4.4, 1
> c, 5.5, 1
> c, 6.6, 1
> ! Effective core Potentials
> ! -------------------------
> ECP, ni, 10, 2 ;
> 3; !  d-ul potential
> 1,469.9324331,-10.0000000;
> 2,85.4236411,-69.4084805;
> 2,21.2674984,-12.0951020;
> 4; !  s-ul potential
> 0,162.1686097,3.0000000;
> 1,176.5333232,22.0253618;
> 2,68.9562010,443.0181088;
> 2,13.5792838,145.5696411;
> 4; !  p-ul potential
> 0,69.0181506,5.0000000;
> 1,275.5955596,4.9882824;
> 2,47.1315453,256.6945853;
> 2,12.9874075,78.4754450;
> }
>
> ! Read geom from XYZ
> geomtyp=xyz
> geometry=lu167s_T_25.xyz
>
> !Specify triplet (spin=2)
> wf,spin=2,charge=0
>
> !Activate direct methods
> gdirect
>
> ! Computaion of DFT energy
> {UKS,B3LYP3}
> ---
>
> Thanks!
>
> Javier
>
>

-- 
Javier CEREZO BASTIDA
Estudiante de Doctorado
Dpto. Química Física
Universidad de Murcia
30100 MURCIA (España)
Tlf.(+34)868887434