[molpro-user] Infinity and beyond in CPHF!!!
Andy May
MayAJ1 at cardiff.ac.uk
Tue Sep 8 11:47:16 BST 2009
Carlos Manuel,
The input you have given works for 2008.1 and also for 2009.1 with small
modifications to take account of input changes:
> diff 2008.1.mol 2009.1.mol
12c12,13
< geometry={nosym;ANGSTROM;
---
> symmetry,nosym
> geometry={
34c35,36
< geometry={nosym;ANGSTROM;
---
> symmetry,nosym
> geometry={
It appears from our records that your institution has downloaded 2008.1
already and has a current license for 2009.1, so please can I suggest
you run with a newer version of Molpro.
Best wishes,
Andy
Carlos Manuel Estévez Valcárcel wrote:
> Dear Molpro users
> We are trying to run some geometry optimisations on several molecular
> complexes using DF-LMP2. The calculations were done on a Itanium
> computer with the 2006.1 version of Molpro. We got the following message
> in the CPHF section:
>
> Starting Coupled-perturbed Hartree-Fock, convergence threshold= 1.0D-06,
> integral threshold= 1.0D-11
>
> ITER MIC DIIS VAR VARC CPU
> * 1 0 1 Infinity Infinity 0.99*
> 2 0 2 NaN NaN 1.71
>
> Below are extracts of the .log file and the .out file
> We have tried many different options and none of them seem to work.
> Any help will be kindly appreciated.
>
> --------------------out file--------------------
>
> ***,furan
> memory,20,m
>
> gdirect
> gprint
>
> !,cpu=2
> gthresh,energy=1.d-8
> basis=vdz
>
> geomtyp=xyz
> geometry={nosym;ANGSTROM;
> 4
> GeomXYZ
> O 0.01811300 2.60092900 0.00000000
> H 0.16830700 1.61247400 0.00000000
> H -0.94718800 2.73973200 0.00000000
> Br 0.01811300 -5.71884700 0.00000000
> }
> set,charge=-1
>
> basis={
> default,vdz
> set,mp2fit
> default,vdz/mp2fit
> set,jkfit
> default,vdz/jkfit
> }
>
> {df-hf,basis=jkfit,locfit_scf=0;accu,14}
> {df-lmp2,DOMONLY=1,interact=1,locfit=1,save=6000.2a}
>
> geomtyp=xyz
> geometry={nosym;ANGSTROM;
> 4
> GeomXYZ
> O 0.01811300 2.60092900 0.00000000
> H 0.16830700 1.61247400 0.00000000
> H -0.94718800 2.73973200 0.00000000
> Br 0.01811300 -0.71884700 0.00000000
> }
> set,charge=-1
>
> basis={
> default,vdz
> set,mp2fit
> default,vdz/mp2fit
> set,jkfit
> default,vdz/jkfit
> }
>
> {df-hf,basis=jkfit,locfit_scf=0;accu,14}
> {df-lmp2,interact=1,locfit=1,start=6000.2,save=6000.2}
> optg,gradient=1.d-5
> show,energy,dmx,dmy,dmz
> ........
> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J.
> Werner
>
>
> *** Long output written to logfile /home/uvi/qf/jhr/Prueba1.log ***
>
>
> Geometry optimization using default procedure for command DF-LMP2
>
> Geometry written to block 1 of record 700
>
> Making model hessian for cartesian coordinates
>
> Quadratic Steepest Descent - Minimum Search
>
> Optimization point 1
>
> Variable Last Current
> Next Gradient Hessian
> E(DF-LMP2) / Hartree 0.00000000 -2648.12958513 0.00000000
> GX1 / ANGSTROM 0.00000000 0.01811300 0.02531587
> -0.00360123 0.00000000
> GY1 / ANGSTROM 0.00000000 2.60092900 2.61296980
> -0.00251705 0.00000000
> GZ1 / ANGSTROM 0.00000000 0.00000000
> 0.00000000 0.00000000 0.00000000
> GX2 / ANGSTROM 0.00000000 0.16830700
> 0.16223504 0.02638191 0.00000000
> GY2 / ANGSTROM 0.00000000 1.61247400 1.63466704
> -0.02606942 0.00000000
> GZ2 / ANGSTROM 0.00000000 0.00000000
> 0.00000000 0.00000000 0.00000000
> GX3 / ANGSTROM 0.00000000 -0.94718800 -0.93633472
> -0.02321478 0.07743510
> GY3 / ANGSTROM 0.00000000 2.73973200
> 2.69419191 0.02799422 0.41544290
> GZ3 / ANGSTROM 0.00000000 0.00000000
> 0.00000000 0.00000000 1.44502414
> GX4 / ANGSTROM 0.00000000 0.01811300
> 0.00612881 0.00043410 4.45576059
> GY4 / ANGSTROM 0.00000000 -0.71884700
> -0.70754075 0.00059225 5.24589755
> GZ4 / ANGSTROM 0.00000000 0.00000000
> 0.00000000 0.00000000 5.52586962
> Convergence: 0.00000000 (line search)
> 0.10672198 0.02758870 (total)
> ? Error
> ? failure in dsyev
> ? The problem occurs in diag2
>
> ERROR EXIT
> CURRENT STACK: MAIN
>
> -----------------------------log
> file----------------------------------------------------------------------------------------------------------
> !LMP2 STATE 1.1 ENERGY -2648.131234809772
> Time for making Fock matrix (overall): 1.37 sec
>
> Solving coupled perturbed localization equations
>
> Number of orbital parameters: 28
> Norm of right-hand side: 0.6854D-03
> Gradient of localization functional: 0.7576D-09
>
> Solving CPL equations. Requested accuracy= 0.10D-05
>
> ITER GRAD VAR
> 1 0.91D-03 0.75D-03
> 2 0.13D-03 0.20D-04
> 3 0.32D-05 0.29D-05
> 4 0.51D-06 0.78D-07
>
> Time for CPL C-matrix: 0.00 sec
> Time for CPL solve: 0.00 sec
> Time for CPL (total): 0.00 sec
>
> CPHF trial vector read from record 4102.2
>
> Local density fitting used: Locfit=1, Rdomaux= 5.00, Invert=1
>
> Thresholds used in cphf: THRAO= 1.0D-11, THRMO= 1.0D-11, THROV=
> 1.0D-12, THRSW= 1.0D-10, THRPROD= 1.0D-11
>
> Starting Coupled-perturbed Hartree-Fock, convergence threshold=
> 1.0D-06, integral threshold= 1.0D-11
>
> ITER MIC DIIS VAR VARC CPU
> * 1 0 1 Infinity Infinity 0.99*
> 2 0 2 NaN NaN 1.71
>
> Regards,
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