[molpro-user] Illegal ECP center
Jing Yang
yang15 at sas.upenn.edu
Mon Nov 3 18:59:43 GMT 2014
Dear Peter,
Thank you for your reply on my message. It is very helpful. I used your input and found out the result is better (even though it still says “No convergence of CPHF ….”). Here are some further questions I would like you to help me answer:
1. Which basis set are you using?
2. Does the CPHF matter a lot when calculating the polarizabability?
3. Can you tell me the reason why you put the obital symmetry in 3,1,1,1,1,1,1? Where does the 3 come from? How can I relate term symbols to the orbital symmetry here?
4. I am wondering if you know how to change the cphf default values from input file? I tried the ways in the manual, it looks it does not do anything….
Again, I appreciate your help a lot from previous. I hope you could spend some time to take a look at this email and help me figure out the puzzles eventually. Thank you very much!!
Thanks,
Jing
> On Nov 3, 2014, at 4:36 AM, Peter Knowles <KnowlesPJ at cardiff.ac.uk> wrote:
>
> It seems to me that everything works just fine if you remember to do Hartree-Fock before the MP2 calculation, and if you target the closed-shell singlet S state of Cu+, as in the following input. If you want to do MP2 on an open-shell system, then the directive 'MP2' cannot be used, since this calls the closed-shell program. For the singlet D state it seems unlikely to me that one could use any single-reference method, since the reference function has at least two equally-important determinants.
> Peter
>
> geometry={cu}
> basis
> ECP,1,10,3; ! ECP input
> 1; ! NO LOCAL POTENTIAL
> 2,1.,0.;
> 2; ! S POTENTIAL
> 2,30.22,355.770158;2,13.19,70.865357;
> 2; ! P POTENTIAL
> 2,33.13,233.891976;2,13.22,53.947299;
> 2; ! D POTENTIAL
> 2,38.42,-31.272165;2,13.26,-2.741104;
> ! (8s7p6d)/[6s5p3d] BASIS SET
> s,1,27.69632,13.50535,8.815355,2.380805,.952616,.112662,.040486,.01;
> c,1.3,.231132,-.656811,-.545875;
> p,1,93.504327,16.285464,5.994236,2.536875,.897934,.131729,.030878;
> c,1.2,.022829,-1.009513;C,3.4,.24645,.792024;
> d,1,41.225006,12.34325,4.20192,1.379825,.383453,.1;
> c,1.4,.044694,.212106,.453423,.533465;
> end
> rhf;
> geometry={cu}
> basis
> ECP,1,10,3; ! ECP input
> 1; ! NO LOCAL POTENTIAL
> 2,1.,0.;
> 2; ! S POTENTIAL
> 2,30.22,355.770158;2,13.19,70.865357;
> 2; ! P POTENTIAL
> 2,33.13,233.891976;2,13.22,53.947299;
> 2; ! D POTENTIAL
> 2,38.42,-31.272165;2,13.26,-2.741104;
> ! (8s7p6d)/[6s5p3d] BASIS SET
> s,1,27.69632,13.50535,8.815355,2.380805,.952616,.112662,.040486,.01;
> c,1.3,.231132,-.656811,-.545875;
> p,1,93.504327,16.285464,5.994236,2.536875,.897934,.131729,.030878;
> c,1.2,.022829,-1.009513;C,3.4,.24645,.792024;
> d,1,41.225006,12.34325,4.20192,1.379825,.383453,.1;
> c,1.4,.044694,.212106,.453423,.533465;
> end
> core,0
> {rhf;occ,3,1,1,1,1,1,1;close,3,1,1,1,1,1,1;wf,18,1,0;polari,dm,sm}
> {mp2;occ,3,1,1,1,1,1,1;close,3,1,1,1,1,1,1;wf,18,1,0;polari,dm,sm}
>> On 31 Oct 2014, at 14:02, Jing At Penn <yang15 at sas.upenn.edu> wrote:
>>
>> Dear Andy,
>> I am still trying to tackle the quadruple polarizability does not give value problem. You said before because it is a bug. The key problem for quadruple polarizability with MP2 method is that the CPHF doesn't converge for perturbation calculation. To me, I find out the quadruple polarizability works for some cases but not for others. I would rather think it is a basis set problem (close shell has been defined). The reason I would like to put the basis set by hand is to understand how the basis set works in molpro so that I could modify it by myself.
>> Can you comment on fixing the CPHF convergence error? I think in this way I may figure out how to circumvent the quadruple polarizability calculations problem by using the current version.
>>
>> Thanks,
>> Jing
>>
>>> On Oct 31, 2014, at 6:59 AM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:
>>>
>>> Jing,
>>>
>>> The basis input seems to be in libmol ('MolproInt' from EMSL) format, when it should be in 'Molpro' format.
>>>
>>> Best wishes,
>>>
>>> Andy
>>>
>>>> On 31/10/14 07:51, Jing Yang wrote:
>>>> Hi,
>>>> I have some trouble with adding basis set with ECP. The following input is for Ag+ ion. It keeps telling “Illegal ECP ceter 47”. What does that mean?
>>>> Thanks,
>>>> Jing
>>>>
>>>> **,water cartesian coordinates (XYZ format)
>>>> memory,100,m
>>>> basis
>>>> ECP, 47, 28, 3 ;
>>>> 5; ! f potential
>>>> 0,568.7006237,-0.0587930;
>>>> 1,162.3579066,-20.1145146;
>>>> 2,51.1025755,-104.2733114;
>>>> 2,16.9205822,-40.4539787;
>>>> 2,6.1669596,-3.4420009;
>>>> 5; ! s-f potential
>>>> 0,76.0974658,2.9861527;
>>>> 1,15.3327359,35.1576460;
>>>> 2,18.7715345,450.1809906;
>>>> 2,13.3663294,-866.0248308;
>>>> 2,9.8236948,523.1110176;
>>>> 5; ! p-f potential
>>>> 0,56.3318043,4.9640671;
>>>> 1,69.0609098,21.5028219;
>>>> 2,19.2717998,546.0275453;
>>>> 2,12.5770654,-600.3822556;
>>>> 2,8.7956670,348.2949289;
>>>> 5; ! d-f potential
>>>> 0,53.4641078,3.0467486;
>>>> 1,40.1975457,23.3656705;
>>>> 2,11.9086073,777.2540117;
>>>> 2,9.7528183,-1238.8602423;
>>>> 2,8.1788997,608.0677121;
>>>>
>>>> AG S Hay-Wadt MB (n+1) ECP : 5 3 1.3 1.4 5.5
>>>>
>>>> 2.9500000 2.1490000 0.6684000 0.0997000 0.0347000
>>>> -1.7910564 2.0244570 0.6072839 1.0141125 -1.2413971
>>>> -1.2413971 1.1128375 1.0000000
>>>> AG P Hay-Wadt MB (n+1) ECP : 6 3 1.3 4.5 6.6
>>>>
>>>> 6.5530000 1.5650000 0.5748000 0.9085000 0.0833000
>>>> 0.0252000 -0.1079117 0.7403645 0.3721008 -0.0418371
>>>> 1.0087586 1.0000000
>>>> AG D Hay-Wadt MB (n+1) ECP : 4 2 1.3 4.4
>>>>
>>>> 3.3910000 1.5990000 0.6282000 0.2108000 0.1396938
>>>> 0.4744421 0.5156311 1.0000000
>>>> end
>>>> cartesian
>>>> geomtyp=XYZ
>>>> geometry={
>>>> 1
>>>> METAL CARTESIAN COORDINATES
>>>> Ag 0.00000000 0.00000000 0.00000000
>>>> }
>>>> set,charge=1.0
>>>> hf
>>>> {mp2
>>>> core,0
>>>> polari,dm,sm,mltp3}
>>>>
>>>> Variables initialized (661), CPU time= 0.00 sec
>>>> Commands initialized (458), CPU time= 0.01 sec, 486 directives.
>>>> Default parameters read. Elapsed time= 1.57 sec
>>>>
>>>> Checking input...
>>>> Passed
>>>> 1
>>>>
>>>>
>>>> *** PROGRAM SYSTEM MOLPRO ***
>>>> Copyright, University College Cardiff Consultants Limited, 2008
>>>>
>>>> Version 2010.1 linked May 7 2014 08:43:28
>>>>
>>>>
>>>> **********************************************************************************************************************************
>>>> LABEL * water cartesian coordinates (XYZ format)
>>>> Linux-3.0.93-0.8.2_1.0502.8048-cray_ari_c/nid06082(x86_64) 64 bit mpp version DATE: 31-Oct-14 TIME: 00:41:54
>>>> **********************************************************************************************************************************
>>>>
>>>> SHA1: 2458f1e66e4952b685fd9c97d9367cff62d511a6
>>>> **********************************************************************************************************************************
>>>>
>>>> Variable memory set to 100000000 words, buffer space 230000 words
>>>>
>>>> SETTING BASIS = USERDEF
>>>> SETTING GEOMTYP = XYZ
>>>> SETTING CHARGE = 1.00000000
>>>>
>>>>
>>>> Recomputing integrals since basis changed
>>>>
>>>>
>>>> Using cartesian basis functions
>>>>
>>>> Illegal ECP centre: 47
>>>>
>>>> GLOBAL ERROR fehler on processor 0
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>>>>
>>
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>
> --
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
> Telephone +44 29 208 79182 Email KnowlesPJ at Cardiff.ac.uk
> WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>
>
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>
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