[molpro-user] Different ROHF energy on molpro2006 and 2009
Peter Knowles
KnowlesPJ at Cardiff.ac.uk
Thu Mar 10 07:57:18 GMT 2011
Hartree-Fock convergence to the global minimum is not always easy to achieve. The algorithm has indeed changed between these two Molpro versions, but if you are curious enough to add
{mcscf;occ,8,2;closed,7,2}
{rhf;start,2140.2}
to the end of your input, you will discover that neither versions (and, therefore, presumably the other codes you quote) deliver the global minimum.
Peter
On 10 Mar 2011, at 00:39, Hao Feng wrote:
> Dear Molpro Users,
>
> I just tested the ROHF energy of an open shell molecule by using molpro2009. However, I found that it's different from that by PSI3, CFOUR and Gaussian. So I asked my friend in USA to do the computation by molpro2006. It's curious to find that molpro2006 gave the same energy as PSI3, CFOUR and Gaussian did. Of course, the orbital energies are different.
>
> The input parameters are very simple:
>
> ***, test
> print,basis,orbitals
> {gthresh,optgrad=1.0d-8,energy=1.d-08}
> geometry={ang
> F
> H 1 RFH
> N 2 RNH1 1 NHF
> H 3 RNH2 2 HNH 1 HNHF1
> H 3 RNH2 2 HNH 1 HNHF2
> }
> RFH = 1.516342686704521
> RNH1 = 1.045983157323055
> NHF = 109.819543901404572
> RNH2 = 1.018269885054718
> HNH = 112.777687641596941
> HNHF1= 64.446118736239796
> HNHF2= -64.446118736239796
>
> basis=aug-cc-pVDZ
>
> {rhf
> wf, spin=1, symmetry=1
> occ, 8, 2
> closed, 7, 2
> !open, 8.1
> }
> ===============================
>
>
> Here's ITERATION of molpro 2006:
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -155.45562751 192.113134 0.000000 0.198769 2.829883 0
> 2 0.000D+00 0.155D-01 -155.18324665 185.479212 0.000000 0.372252 -1.338398 1
> 3 0.469D-01 0.321D-01 -155.51364091 190.427758 0.000000 0.125240 2.849837 2
> 4 0.404D-01 0.842D-02 -155.48011690 187.667101 0.000000 0.274519 0.924929 1
> 5 0.219D-01 0.137D-01 -155.53847879 189.148906 0.000000 0.204770 1.837293 2
> 6 0.116D-01 0.192D-02 -155.54109836 189.390427 0.000000 0.185367 2.092388 3
> 7 0.323D-02 0.932D-03 -155.54148002 189.448409 0.000000 0.186380 2.118059 4
> 8 0.761D-03 0.752D-03 -155.54171122 189.429110 0.000000 0.187281 2.130760 5
> 9 0.448D-03 0.489D-03 -155.54205321 189.473347 0.000000 0.184940 2.201274 6
> 10 0.862D-03 0.471D-03 -155.54247471 189.518009 0.000000 0.180305 2.314999 7
> 11 0.167D-02 0.217D-03 -155.54250159 189.500748 0.000000 0.180110 2.313510 8
> 12 0.278D-03 0.525D-04 -155.54251625 189.531565 0.000000 0.177308 2.369530 9
> 13 0.735D-03 0.554D-04 -155.54252498 189.512130 0.000000 0.178826 2.341206 9
> 14 0.346D-03 0.156D-04 -155.54252616 189.516344 0.000000 0.178509 2.348071 9
> 15 0.846D-04 0.272D-05 -155.54252618 189.516819 0.000000 0.178504 2.348725 9
> 16 0.867D-05 0.722D-06 -155.54252618 189.516890 0.000000 0.178510 2.348815 9
> 17 0.196D-05 0.226D-06 -155.54252618 189.516964 0.000000 0.178504 2.348965 7
> 18 0.200D-05 0.499D-07 -155.54252618 189.516959 0.000000 0.178505 2.348953 7
> 19 0.203D-06 0.162D-07 -155.54252618 189.516957 0.000000 0.178505 2.348954 0
>
> and molpro 2009:
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -155.45562749 192.113129 0.00000 0.19877 2.82988 0
> 2 0.000D+00 0.155D-01 -155.42112997 186.552535 0.00000 0.31821 0.10373 1
> 3 0.333D-01 0.201D-01 -155.53678475 189.060911 0.00000 0.21312 1.59237 2
> 4 0.187D-01 0.169D-02 -155.53910509 189.125683 0.00000 0.20576 1.63452 3
> 5 0.318D-02 0.524D-03 -155.53947982 189.147665 0.00000 0.20428 1.68098 4
> 6 0.103D-02 0.401D-03 -155.53968813 189.184512 0.00000 0.20437 1.72817 5
> 7 0.506D-03 0.399D-03 -155.53986246 189.211203 0.00000 0.20330 1.77068 6
> 8 0.418D-03 0.432D-03 -155.53951031 189.144956 0.00000 0.20624 1.68025 7
> 9 0.904D-03 0.377D-03 -155.53908373 189.015652 0.00000 0.21428 1.49466 8
> 10 0.181D-02 0.232D-03 -155.53906980 188.975868 0.00000 0.21722 1.44950 9
> 11 0.370D-03 0.635D-04 -155.53905514 188.941258 0.00000 0.21998 1.40235 9
> 12 0.439D-03 0.169D-04 -155.53905563 188.935012 0.00000 0.22073 1.39144 9
> 13 0.135D-03 0.801D-05 -155.53905583 188.935971 0.00000 0.22087 1.39392 9
> 14 0.518D-04 0.102D-04 -155.53905588 188.935579 0.00000 0.22095 1.39309 9
> 15 0.208D-04 0.185D-05 -155.53905589 188.935700 0.00000 0.22098 1.39307 9
> 16 0.422D-05 0.319D-06 -155.53905589 188.935532 0.00000 0.22100 1.39287 9
> 17 0.231D-05 0.106D-06 -155.53905589 188.935568 0.00000 0.22100 1.39291 8
> 18 0.536D-06 0.339D-07 -155.53905589 188.935568 0.00000 0.22100 1.39291 0
>
> The output files are attached.
>
> Does anyone have any suggestion?
>
> Thanks a lot!
>
> Hao
>
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
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