[molpro-user] Fwd: "2-ext paging plus 3-ext ints not yet working" error message during mp2 calculation
Cong Wang
eclipse at chem.helsinki.fi
Tue Oct 5 09:30:02 BST 2010
Dear Mikeal and Gerald,
Thank you very much for your suggestions. Here is the input file
(for some purpose, it is rather long)
********************
memory,200,m
geomtyp=xyz
geometry={
13
! number of atoms
This is an example of geometry input for water with an XYZ file
Kr 0. 0. 3.48
C -0.00000000 1.39900000 -0.00000000
C -1.21156954 0.69950000 -0.00000000
C -1.21156954 -0.69950000 -0.00000000
C 0.00000000 -1.39900000 -0.00000000
C 1.21156954 -0.69950000 -0.00000000
C 1.21156954 0.69950000 -0.00000000
H -0.00000000 2.50000000 -0.00000000
H -2.16506351 1.25000000 -0.00000000
H -2.16506351 -1.25000000 -0.00000000
H 0.00000000 -2.50000000 -0.00000000
H 2.16506351 -1.25000000 -0.00000000
H 2.16506351 1.25000000 -0.00000000
}
basis={
! H def2-QZVPP
s H , 190.69169,28.605532,6.5095943,1.8412455,.59853725,.21397624,.80316286E-01
c,1.4, .70815167E-03,.54678827E-02,.27966605E-01,.10764538
c,5.5, 1.0000000
c,6.6, 1.0000000
c,7.7, 1.0000000
p H , 2.29200000,0.83800000,0.29200000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
c,3.3, 1.0000000000
d H , 2.06200000,0.66200000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
f H , 1.39700000
c,1.1, 1.0000000000
! C def2-QZVPP
s C , 67025.071029,10039.986538,2284.9316911,647.14122130,211.09472335,76.177643862,29.633839163,12.187785081,53.026006299,15.258502776,5.2403957464,2.2905022379,0.69673283006,0.27599337363,0.10739884389
c,1.8, 0.38736308501E-04,0.30107917575E-03,0.15787918095E-02,0.66087087195E-02,0.23367123250E-01,0.70420716898E-01,0.17360344953,0.32292305648
c,9.10, 0.74897404492E-01,0.76136220983
c,11.11, 1.0000000000
c,12.12, 1.0000000000
c,13.13, 1.0000000000
c,14.14, 1.0000000000
c,15.15, 1.0000000000
p C , 105.12555082,24.884461066,7.8637230826,2.8407001835,1.1227137335,0.46050725555,0.18937530913,0.75983791611E-01
c,1.5, 0.84647553844E-03,0.66274038534E-02,0.30120390419E-01,0.99951435476E-01,0.23826299282
c,6.6, 1.0000000000
c,7.7, 1.0000000000
c,8.8, 1.0000000000
d C , 1.84800000,0.64900000,0.22800000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
c,3.3, 1.0000000000
f C , 1.41900000,0.48500000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
g C , 1.01100000
c,1.1, 1.0000000000
! HE def2-QZVPP
s HE, 1144.6470809,171.64596667,39.066056254,11.051401989,3.5725574473,1.2429415962,.44807668730,.16411579128
c,1.5, .35861578618E-03,.27725434466E-02,.14241892216E-01,.55457352277E-01,.16170511810
c,6.6, .33177883833
c,7.7, .42014033068
c,8.8, .18652273014
p HE, 5.99400000,1.74500000,0.56000000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
c,3.3, 1.0000000000
d HE, 4.29900000,1.22300000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
f HE, 2.68000000
c,1.1, 1.0000000000
! NE def2-QZVPP
s NE, 160676.27955,23953.195039,5437.5063711,1544.2741024,507.88814269,184.94847750,72.522952039,30.088713575,120.68434940,36.074294857,13.052091210,5.7974783353,2.0478626895,0.80214571994,0.30548672205
c,1.8, 0.47387482743E-04,0.37070120897E-03,0.19450784713E-02,0.80573291994E-02,0.27992880781E-01,0.82735120175E-01,0.19854169012,0.34860632233
c,9.10, 0.10400597014,0.91999988986
c,11.11, 1.0000000000
c,12.12, 1.0000000000
c,13.13, 1.0000000000
c,14.14, 1.0000000000
c,15.15, 1.0000000000
p NE, 498.43397466,118.14109217,38.032529735,14.183731950,5.7864190721,2.4599622160,1.0421999498,0.42987748916,0.16889708453
c,1.6, 0.43118261050E-03,0.36206397703E-02,0.18245344081E-01,0.65133035572E-01,0.16708915089,0.29268019613
c,7.7, 1.0000000000
c,8.8, 1.0000000000
c,9.9, 1.0000000000
d NE, 6.47100000,2.21300000,0.74700000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
c,3.3, 1.0000000000
f NE, 4.65700000,1.52400000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
g NE, 2.98300000
c,1.1, 1.0000000000
! AR def2-QZVPP
s AR, 1673421.9494,250601.75373,57030.912120,16153.303915,5269.4109288,1902.0315541,741.57677159,307.20901906,133.52786203,60.253381291,522.02426206,161.51290469,62.126369433,27.590930012,11.175528881,5.2959065137,2.4782798895,0.91262095059,0.40426067549,0.16562886306
c,1.10, 0.11245990413E-04,0.87428115798E-04,0.45961641275E-03,0.19363890742E-02,0.69994046497E-02,0.22312068196E-01,0.62808077697E-01,0.15101140997,0.28713661177,0.36385490107
c,11.13, 0.18071323116E-01,0.16449219884,0.63897334899
c,14.14, 1.0000000000
c,15.15, 1.0000000000
c,16.16, 1.0000000000
c,17.17, 1.0000000000
c,18.18, 1.0000000000
c,19.19, 1.0000000000
c,20.20, 1.0000000000
p AR, 2868.4504581,679.71869590,220.36758824,83.620439734,34.964322657,15.525131784,7.0992979806,3.3021336602,128.78765667,8.4357867977,1.4618661855,0.64658010096,0.27229295755,0.10905182449
c,1.8, 0.24010435121E-03,0.20904788665E-02,0.11369316839E-01,0.44901977398E-01,0.13237156770,0.27709277600,0.38613979646,0.28492925372
c,9.10, -0.30509457751E-01,0.64101621070
c,11.11, 1.0000000000
c,12.12, 1.0000000000
c,13.13, 1.0000000000
c,14.14, 1.0000000000
d AR, 6.31500000,1.56200000,0.715000000,0.297000000
c,1.1, 1.00000000
c,2.2, 1.00000000
c,3.3, 1.00000000
c,4.4, 1.00000000
f AR, 0.543000000,1.32500000
c,1.1, 1.00000000
c,2.2, 1.00000000
g AR, 1.00700000
c,1.1, 1.00000000
! KR def2-QZVPP
s KR, 11713823.008,1755253.3979,399717.41924,113285.79260,36977.205293,13355.036580,5210.9012988,2162.1137020,943.29291023,429.20724331,202.40720840,3260.4985521,1011.1069716,392.44359273,173.21702132,96.619988467,38.158284867,18.959517570,9.2505996199,4.3486517621,2.0380324209,0.69110152540,0.33506065143,0.14074441124
c,1.11, 0.56915790360E-05,0.44214471278E-04,0.23227813842E-03,0.97973661050E-03,0.35537627541E-02,0.11468673282E-01,0.33241627469E-01,0.85620725674E-01,0.18708766876,0.31497583326,0.33406191042
c,12.15, 0.73091509287E-02,0.74040355445E-01,0.35414962222,0.80188286115
c,16.16, 1.0000000000
c,17.17, 1.0000000000
c,18.18, 1.0000000000
c,19.19, 1.0000000000
c,20.20, 1.0000000000
c,21.21, 1.0000000000
c,22.22, 1.0000000000
c,23.23, 1.0000000000
c,24.24, 1.0000000000
p KR, 28609.335767,6773.1236364,2199.8011079,841.50201590,356.92110288,162.71174351,78.004264994,38.682579997,19.589158685,9.7990863417,261.37786869,100.09932146,44.012139363,10.854010739,5.4351930182,2.7062805542,1.3195633408,0.58004455967,0.24329976264,0.96823725087E-01
c,1.10, 0.60526369543E-04,0.53786288403E-03,0.30935356550E-02,0.13514318412E-01,0.47090086910E-01,0.12960370449,0.26607435646,0.36775851233,0.27406903542,0.78773352304E-01
c,11.15, -0.16397212361E-02,-0.12034797573E-01,-0.34891485263E-01,0.25212650561,0.57400781830
c,16.16, 1.0000000000
c,17.17, 1.0000000000
c,18.18, 1.0000000000
c,19.19, 1.0000000000
c,20.20, 1.0000000000
d KR, 665.35057386,200.17995366,77.545085570,33.677854345,15.624928334,7.4427867423,3.5336073535,1.6363725142,0.67845684728,0.27
c,1.7, 0.59588702935E-03,0.54594260457E-02,0.27980992479E-01,0.94119165910E-01,0.21825215619,0.33739971242,0.35141418853
c,8.8, 0.20756718931
c,9.9, 1.0000000000
c,10.10, 1.0
f KR, 14.180116992,4.5393183680,0.41300000000,0.95570000000
c,1.1, 1.0
c,2.2, 1.0
c,3.3, 1.0000000000
c,4.4, 1.0000000000
g KR, 0.73950000000
c,1.1, 1.0000000000
! XE def2-QZVPP
s XE, 18774.300000,2824.8100000,640.08800000,172.61600000,29.516900000,18.444800000,11.523800000,6.6189000000,2.9955200000,1.6532586536,27.052171835,20.940622415,6.0024591071,0.87553889270,0.41033616654,0.19493585779,0.90171093041E-01
c,1.9, 0.68000000000E-04,0.50100000000E-03,0.20970000000E-02,0.44930000000E-02,-0.47151000000E-01,0.37403300000,-0.51282600000,-0.47862400000,0.59647100000
c,10.10, 1.0000000000
c,11.13, 0.11189611954,-0.24055422724,0.51452076187
c,14.14, 1.0000000000
c,15.15, 1.0000000000
c,16.16, 1.0000000000
c,17.17, 1.0000000000
p XE, 613.33100000,141.71000000,20.310600000,11.033100000,6.8951300000,3.2416600000,1.6653500000,18.388908413,6.1139045431,1.8729815691,0.82004665991,0.39552648254,0.17445509815,0.73389992663E-01
c,1.7, 0.13800000000E-03,0.85300000000E-03,0.55024000000E-01,-0.25298800000,0.97460000000E-02,0.52679700000,0.50183200000
c,8.10, -0.24514446229E-01,0.25265669670,0.72938328969
c,11.11, 1.0000000000
c,12.12, 1.0000000000
c,13.13, 1.0000000000
c,14.14, 1.0000000000
d XE, 315.66106865,95.553873651,35.451236301,13.153211283,6.3847329564,3.6968166410,2.0976070364,1.1951246616,0.68431725339,0.37710480204,0.16760000000
c,1.8, 0.14235585191E-03,0.11707875751E-02,0.58783160362E-02,-0.16764226287E-01,0.11558421625,0.30375919653,0.36037726827,0.24813434400
c,9.9, 1.0000000000
c,10.10, 1.0000000000
c,11.11, 1.0000000000
f XE, 0.661900000,0.297900000,2.4323000000,7.2077391789
c,1.1, 1.00000000
c,2.2, 1.00000000
c,3.3, 1.0000000000
c,4.4, 1.0000000000
g XE, 0.527800000
c,1.1, 1.00000000
! Effective Core Potential
! ------------------------
ECP, xe, 28, 3;
4;
! f POTENTIAL
2,20.88155700,-23.08929500;
2,20.78344300,-30.07447500;
2,5.25338900,-0.28822700;
2,5.36118800,-0.38692400;
7;
! s-f POTENTIAL
2,40.00518400,49.99796200;
2,17.81221400,281.01330300;
2,9.30415000,61.53825500;
2,20.88155700,23.08929500;
2,20.78344300,30.07447500;
2,5.25338900,0.28822700;
2,5.36118800,0.38692400;
8;
! p-f POTENTIAL
2,15.70177200,67.43914200;
2,15.25860800,134.87471100;
2,9.29218400,14.66330000;
2,8.55900300,29.35473000;
2,20.88155700,23.08929500;
2,20.78344300,30.07447500;
2,5.25338900,0.28822700;
2,5.36118800,0.38692400;
10;
! d-f POTENTIAL
2,15.18560000,35.43690800;
2,14.28450000,53.19577200;
2,7.12188900,9.04623200;
2,6.99196300,13.22368100;
2,0.62394600,0.08485300;
2,0.64728400,0.04415500;
2,20.88155700,23.08929500;
2,20.78344300,30.07447500;
2,5.25338900,0.28822700;
2,5.36118800,0.38692400;
}
hf;etot(1)=energy;method(1)=program
mp2;etot(2)=energy;method(2)=program
MP2,SCSFACS=1.2, SCSFACT=0.333333333 ;etot(3)=EMP2_SCS;method(3)=program
cepa(1);etot(4)=energy;method(4)=program
cepa(2);etot(5)=energy;method(5)=program
cepa(3);etot(6)=energy;method(6)=program
ccsd;etot(7)=energy;method(7)=program
ccsd(t);etot(8)=energy;method(8)=program
dummy,1
hf;etot(9)=energy;method(9)=program
mp2;etot(10)=energy;method(10)=program
MP2,SCSFACS=1.2, SCSFACT=0.333333333 ;etot(11)=EMP2_SCS;method(11)=program
cepa(1);etot(12)=energy;method(12)=program
cepa(2);etot(13)=energy;method(13)=program
cepa(3);etot(14)=energy;method(14)=program
ccsd;etot(15)=energy;method(15)=program
ccsd(t);etot(16)=energy;method(16)=program
dummy,2,3,4,5,6,7,8,9,10,11,12,13
hf;etot(17)=energy;method(17)=program
mp2;etot(18)=energy;method(18)=program
MP2,SCSFACS=1.2, SCSFACT=0.333333333 ;etot(19)=EMP2_SCS;method(19)=program
cepa(1);etot(20)=energy;method(20)=program
cepa(2);etot(21)=energy;method(21)=program
cepa(3);etot(22)=energy;method(22)=program
ccsd;etot(23)=energy;method(23)=program
ccsd(t);etot(24)=energy;method(24)=program
table,method,etot
******************
with best regards
Cong Wang
On Tue, Oct 5, 2010 at 5:21 PM, Gerald Knizia
<knizia at theochem.uni-stuttgart.de> wrote:
> On Tuesday 05 October 2010 06:57, Cong Wang wrote:
>> I tried to do a mp2 calculation for a van der waals complex, such an
>> error message appears
>>
>> [...]
>>
>> ? Error
>> ? 2-ext paging plus 3-ext ints not yet working (kintc)!
>> ? The problem occurs in cckint
>
> Well, this certainly looks like a bug. Could you provide the full input for
> this?
>
> For a workaround: It can most likely be circumvented by either giving the job
> more memory, or by using df-hf + df-mp2 instead of the canonical MP2. The
> latter variant will most likely also be much faster:
>
> memory,200,m;
> <geometry>
> basis=avtz
> df-rhf
> df-mp2
>
> If you have unusual elements in your molecule and get errors about missing
> basis sets, you can also use the asvp/atzvpp/aqzvpp basis set series instead
> (Karsruhe-type basis sets). This should work like written above for all
> elements except Lanthanides.
> --
> Gerald Knizia
>
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