[molpro-user] problem in CPHF
Shu Yinan
ben.vival at gmail.com
Fri Nov 15 17:00:01 GMT 2013
Dear Jani,
You could add shift for the cphf to make it converge.
I would try cphf,shift=0.3 under the qcisd command.
If 0.3 doesn't work, try 0.5. But usually it should be enough.
Best,
Yinan Shu
Ph.D. student
Department of Chemistry
Chemistry Building, Room 220A
Michigan State University
East Lansing, MI48824
517-580-9908
On 2013-11-15, at 上午11:53, Shu Yinan <shuyinan at msu.edu> wrote:
> Dear Jani,
>
> You could add shift for the cphf to make it converge.
>
> I would try add cphf, shift=0.3 under the qcisd command.
>
> If 0.3 still doesn't work, try 0.5.
>
> But usually 0.3 should be enough.
>
>
> Yinan Shu
> Ph.D. student
> Department of Chemistry
> Chemistry Building, Room 220A
> Michigan State University
> East Lansing, MI48824
> 517-580-9908
>
>
>
>
>
>
> On 2013-11-15, at 上午8:53, Moilanen Jani <jani.o.moilanen at jyu.fi> wrote:
>
>> Dear Molpro users
>>
>> I have already asked this question, but I did not get respond so I decided to send it again. I would highly appreciate if someone could help.
>>
>> I try to optimize the geometry of the copper complex of selenium diimide at the QCISD/def2-TZVP (def2-TZVPP for Cu) and QCISD(T)/def2-TZVP (def2-TZVPP for Cu) levels of theory. If I use the largest plausible noble gas core in calculations, they convergence properly. However, if I try to include 3s and 3p electrons of copper atoms into to the correlation space, i.e. I use slightly smaller frozen core, the CPHF does not convergence anymore ( I included input and part of the output below). Please, can anyone help me with this problem?
>>
>> Best wishes,
>>
>> Jani
>>
>> Input:
>> ***,qsicd,def2-TZVP
>> memory,465,m
>> gprint,orbitals
>> geomtyp=xyz
>> geometry={
>> N 2.3292993475 -0.3193490423 0.0000000000
>> Se 2.2252015172 -2.0236429889 0.0000000000
>> N 0.5383403946 -2.2881665746 0.0000000000
>> Cu -0.8987236544 -0.9879670894 0.0000000000
>> N -2.3292993475 0.3193490423 0.0000000000
>> Se -2.2252015172 2.0236429889 0.0000000000
>> N -0.5383403946 2.2881665746 0.0000000000
>> Cu 0.8987236544 0.9879670894 0.0000000000
>> H -0.3496985521 3.3008960282 0.0000000000
>> H 3.3196724011 -0.0358505140 0.0000000000
>> H 0.3496985521 -3.3008960282 0.0000000000
>> H -3.3196724011 0.0358505140 0.0000000000
>>
>> }
>>
>> basis={
>>
>> default=def2-TZVP,Cu=def2-TZVPP
>>
>> }
>>
>> {hf;wf,156,1,0;orbprint,2}
>>
>> {qcisd,maxit=80;core,13,3,13,3;natorb,5000.2,10}
>>
>> optg
>>
>> {put,molden,sc_qcisd.molden;orbital,5000.2}
>>
>> Output:
>>
>> ITER MIC DIIS VAR VARC CPU
>> 1 0 1 0.36D+00 0.10D-01 0.58
>> 2 10 0 0.75D+01 0.39D-01 1.51
>> 3 10 0 0.16D+03 0.80D+00 2.26
>> 4 10 0 0.32D+04 0.17D+02 3.02
>> 5 10 0 0.67D+05 0.34D+03 3.77
>> 6 10 0 0.14D+07 0.71D+04 4.52
>> 7 10 0 0.29D+08 0.15D+06 5.28
>> 8 10 0 0.60D+09 0.31D+07 6.03
>> 9 10 0 0.12D+11 0.63D+08 6.78
>> 10 10 0 0.26D+12 0.13D+10 7.54
>> 11 10 0 0.53D+13 0.27D+11 8.29
>> 12 10 0 0.11D+15 0.56D+12 9.04
>> 13 10 0 0.23D+16 0.12D+14 9.79
>> 14 10 0 0.48D+17 0.24D+15 10.54
>> 15 10 0 0.99D+18 0.50D+16 11.29
>> 16 10 0 0.20D+20 0.10D+18 12.05
>> 17 10 0 0.42D+21 0.22D+19 12.80
>> 18 10 0 0.88D+22 0.45D+20 13.54
>> 19 10 0 0.18D+24 0.93D+21 14.30
>> 20 10 0 0.38D+25 0.19D+23 15.05
>> 21 10 0 0.78D+26 0.40D+24 15.83
>> 22 10 0 0.16D+28 0.83D+25 16.59
>> 23 10 0 0.34D+29 0.17D+27 17.33
>> 24 10 0 0.70D+30 0.35D+28 18.07
>> 25 10 0 0.14D+32 0.74D+29 18.80
>> 26 10 0 0.30D+33 0.15D+31 19.55
>> 27 10 0 0.62D+34 0.32D+32 20.30
>> 28 10 0 0.13D+36 0.65D+33 21.05
>> 29 10 0 0.27D+37 0.14D+35 21.78
>> 30 10 0 0.55D+38 0.28D+36 22.53
>> 31 10 0 0.11D+40 0.58D+37 23.27
>> 32 10 0 0.24D+41 0.12D+39 24.02
>> 33 10 0 0.49D+42 0.25D+40 24.77
>> 34 10 0 0.10D+44 0.52D+41 25.52
>> 35 10 0 0.21D+45 0.11D+43 26.28
>> 36 10 0 0.44D+46 0.22D+44 27.03
>> 37 10 0 0.91D+47 0.46D+45 27.79
>> 38 10 0 0.19D+49 0.96D+46 28.55
>> 39 10 0 0.39D+50 0.20D+48 29.31
>> 40 10 0 0.81D+51 0.41D+49 30.06
>> 41 10 0 0.17D+53 0.85D+50 30.81
>> 42 10 0 0.35D+54 0.18D+52 31.57
>> 43 10 0 0.72D+55 0.37D+53 32.31
>> 44 10 0 0.15D+57 0.76D+54 33.05
>> 45 10 0 0.31D+58 0.16D+56 33.80
>> 46 10 0 0.64D+59 0.33D+57 34.55
>>
>> No convergence of CPHF after 46 macroiterations and 454 microiterations. Accuracy: 1.4683D+59
>>
>> ?ERROR: NO CONVERGENCE. EXIT FROM CPHF THIS CAN BE AVOIDED USING THE NOCHECK OPTION.
>> B
>>
>>
>>
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