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Hello dear molpro users,<br><br> 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:<br><br><br>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?<br><br>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<br><br><br> ? Error<br> ? unknown occupation<br> ? The problem occurs in atomic_occupation<br><br>But, i already define the occupation, and thw wavefunction of without error.<br><br>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:<br><br> Convergence: 0.00000000 (line search) 0.45000031 20.94413622 (total)<br> ? Error<br> ? No convergence<br> ? The problem occurs in rhfpro<br><br>I try to change the method of optimization to QSD or DIIS, and i have the same problem.<br><br>So, there are my problems, if anyone knows how to fix i'll apreciate the help.<br><br>If it is an input problem here it one sample:<br><br>***,job.com<br>Memory,300,m;<br>Gprint,basis; ! Print basis information <br>Gprint,orbital; ! Print orbitals in SCF and MCSCF <br><br>set,CHARGE=-2<br>geometry={ANGSTROM;<br>7 ! number of atoms <br>GeomXYZ<br>Cl, 1.785000, 1.001000, -1.637000<br>Cl, -0.222000, -2.151000, -1.491000<br>Cl, -1.907000, 1.201000, -1.341000<br>U, -0.000000, 0.000000, 0.000000<br>Cl, 1.907000, -1.201000, 1.341000<br>Cl, 0.222000, 2.151000, 1.491000<br>Cl, -1.785000, -1.001000, 1.637000<br>}<br>basis={<br>S,Cl,STO-3G<br>P,Cl,STO-3G<br>d,Cl,STO-3G<br>!id=ECP80MWB elementType=U ECP<br>ecp,U,80,4,0<br>1<br>2,1.000000,.000000<br>2<br>2,3.411866,101.510029<br>2,2.367863,-12.398152 <br>2<br>2,2.665803,61.870048<br>2,1.966819,-0.817262<br>2<br>2,1.626020,27.680805<br>2,1.841639,.948957<br>2<br>2,1.277544,-5.060991<br>2,.882381,2.081285 <br><br>! (7s6p5d)/[4s3p3d] for U ECP80MWB (Q=12), Ref 45.<br>s,U,5.8004295,3.8669530,2.5600380,.53513283,.25349409,.074301637,.029483039<br>c,1.3,-0.15626825,.93903619,-.013531200<br>c,4.5,1.0008500,.35032120<br>p,U,3.2047425,2.1364950,.76545130,.40121642,.19389215,.081988941<br>c,1.3,0.15408684,-.41709359,.33525218<br>c,4.5,0.60207835,.24967068<br>d,U,1.1732236,.78214904,.34496552,.15000000,.056543751<br>c,1.3,-0.13063236,.19447560,.39054322<br>}<br><br>{rhf;occ,19,39;closed,19,39;wf,116,0,0}<br>optg<br>---<br><br>Thanks for all the help, Dimitri P Cavalcanti<br><br><br><br><br> <br /><hr />O Pedro tem 25 Gb grátis de armazenamento na web. Quer também? <a href='http://www.eutenhomaisnowindowslive.com.br/?utm_source=MSN_Hotmail&utm_medium=Tagline&utm_campaign=InfuseSocial' target='_new'>Clique aqui.</a></body>
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