[molpro-user] Illegal ECP center
Peter Knowles
KnowlesPJ at cardiff.ac.uk
Mon Nov 3 09:36:50 GMT 2014
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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>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>
>
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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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