[molpro-user] problems when using the trial version

[Neeraj Rai]

Hi Dimitri,

   I am new to molpro as well but let me take a shot at your memory
question.

memory,300,m

You are requesting for 300*8*4(number of process) =9.6gb of memory, where as
you only have 8 gb. So you can reduce it to like

memory,150,m




On Tue, Jan 26, 2010 at 9:41 AM, Dimitri Cavalcanti <
dimcavalcanti at hotmail.com> wrote:

>  Hello dear molpro users,
>
>     I'm a new user of molpro, and i start using the trial versioon of the
> program. Naturally i have a few problems to run my jobs,  here are my
> questions:
>
>
> 1-) Using the GDIRECT keyword the program will try to store the integrals
> in memory, but when i use this keyword the program used all my 4Gb of ram
> and my 8Gb of Swap partition and crash (and carry my gnome desktop with it).
> When i don't use this keyword it uses 78Gb of my HDD with the integrals
> (using molpro -n 4 job.com), there is any way to reduce the size of
> interals to put it in memory?
>
> 2-) I'm trying to run some geometry optimization of uranium complexes, and
> i'm finding some problems when i use the Stuttgart ECP's 79MWB, 80MWB and
> 81MWB (those who are not implementend in the trial version), i run the job
> and after computing the initials integrals he give this error message
>
>
>  ? Error
>  ? unknown occupation
>  ? The problem occurs in atomic_occupation
>
> But, i already define the occupation, and thw wavefunction of without
> error.
>
> 3-) When i use the 60MWB instead the other LC-ECPs, the program starts and
> run smoothly (without prompting the previous error message - and it only
> happens when i copy the basis and the ECP of the file basis.bas in the
> /usr/local/lib/molpro folder), but when i start the opzimitation of geometry
> the program crash and print this error message:
>
>  Convergence:                0.00000000  (line search)     0.45000031
> 20.94413622  (total)
>  ? Error
>  ? No convergence
>  ? The problem occurs in rhfpro
>
> I try to change the method of optimization to QSD or DIIS, and i have the
> same problem.
>
> So, there are my problems, if anyone knows how to fix i'll apreciate the
> help.
>
> If it is an input problem here it one sample:
>
> ***,job.com
> Memory,300,m;
> Gprint,basis;                ! Print basis information
> Gprint,orbital;                ! Print orbitals in SCF and MCSCF
>
> set,CHARGE=-2
> geometry={ANGSTROM;
> 7 ! number of atoms
> GeomXYZ
> Cl,    1.785000,    1.001000,    -1.637000
> Cl,    -0.222000,    -2.151000,    -1.491000
> Cl,    -1.907000,    1.201000,    -1.341000
> U,    -0.000000,    0.000000,    0.000000
> Cl,    1.907000,    -1.201000,    1.341000
> Cl,    0.222000,    2.151000,    1.491000
> Cl,    -1.785000,    -1.001000,    1.637000
> }
> basis={
> S,Cl,STO-3G
> P,Cl,STO-3G
> d,Cl,STO-3G
> !id=ECP80MWB elementType=U ECP
> ecp,U,80,4,0
> 1
> 2,1.000000,.000000
> 2
> 2,3.411866,101.510029
> 2,2.367863,-12.398152
> 2
> 2,2.665803,61.870048
> 2,1.966819,-0.817262
> 2
> 2,1.626020,27.680805
> 2,1.841639,.948957
> 2
> 2,1.277544,-5.060991
> 2,.882381,2.081285
>
> !  (7s6p5d)/[4s3p3d] for U ECP80MWB (Q=12), Ref 45.
> s,U,5.8004295,3.8669530,2.5600380,.53513283,.25349409,.074301637,.029483039
> c,1.3,-0.15626825,.93903619,-.013531200
> c,4.5,1.0008500,.35032120
> p,U,3.2047425,2.1364950,.76545130,.40121642,.19389215,.081988941
> c,1.3,0.15408684,-.41709359,.33525218
> c,4.5,0.60207835,.24967068
> d,U,1.1732236,.78214904,.34496552,.15000000,.056543751
> c,1.3,-0.13063236,.19447560,.39054322
> }
>
> {rhf;occ,19,39;closed,19,39;wf,116,0,0}
> optg
> ---
>
> Thanks for all the help, Dimitri P Cavalcanti
>
>
>
>
>
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-- 
Regards,
Neeraj.
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