[molpro-user] problems when using the trial version
dimcavalcanti at hotmail.com
Tue Jan 26 14:41:46 GMT 2010
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
? 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)
? 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:
Gprint,basis; ! Print basis information
Gprint,orbital; ! Print orbitals in SCF and MCSCF
7 ! number of atoms
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
!id=ECP80MWB elementType=U ECP
! (7s6p5d)/[4s3p3d] for U ECP80MWB (Q=12), Ref 45.
Thanks for all the help, Dimitri P Cavalcanti
Deixe seu computador compatível com a sua vida. Clique para conhecer o Windows 7!
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