[molpro-user] segmentation violation with explicit DF basis

[st40 at st-andrews.ac.uk]

Dear All,

I get an unexpected segmentation violation at early stages of the molpro.2006
when specifying a non-standard basis for DF fitting.

The error message looks like:
___________________________________________________________________
 NUCLEAR CHARGE:                  120
 NUMBER OF PRIMITIVE AOS:         639
 NUMBER OF SYMMETRY AOS:          617
 NUMBER OF CONTRACTIONS:          357   ( 357A   )
 NUMBER OF CORE ORBITALS:          22   (  22A   )
 NUMBER OF VALENCE ORBITALS:       66   (  66A   )


 NUCLEAR REPULSION ENERGY 1112.58115255


 Eigenvalues of metric

         1 0.217E-03 0.334E-03 0.585E-03 0.770E-03 0.889E-03 0.107E-02 0.109E-02
0.133E-02


0:Segmentation Violation error, status=: 11
  0: ARMCI aborting 11 (0xb).
____________________________________________________________________



The corresponding input deck looks like:

=====================================================================

***,Test
memory,128,M
print,basis              ! this is optional: print the basis set and
noprint,distance,angles  ! do not print distances & angles

wf,spin=0,charge=0

geomtyp=xyz
geometry               ! define the nuclear coordinates
angstrom
nosym
  28
  Rh(PP)-CO-I
Rh  -0.010204  -0.460305  -0.381900
P   -1.597811  -0.476302   1.348001
P   -1.787572  -0.304599  -1.760027
C   -3.314152  -0.580841   0.581654
H   -3.533001  -1.651594   0.449034
H   -4.073632  -0.174965   1.267343
C   -3.323654   0.141590  -0.768470
H   -4.229859  -0.089201  -1.350379
H   -3.292080   1.232628  -0.625298
C   -1.583861  -1.841219   2.593510
C   -1.641924   1.054843   2.388026
C   -1.788278   0.959099  -3.118027
C   -2.298618  -1.842540  -2.674101
I    1.928596  -0.595691   1.500254
C    1.250603  -0.418595  -1.773973
O    2.012138  -0.390373  -2.649092
H   -1.647720  -2.805699   2.074241
H   -2.417705  -1.741967   3.303045
H   -2.476460  -2.653602  -1.956912
H   -1.476921  -2.151152  -3.333147
H   -3.204786  -1.672092  -3.274494
H   -1.804210   1.930528   1.747131
H   -0.659917   1.159020   2.868325
H   -2.431631   0.997540   3.150930
H   -0.995971   0.713775  -3.837265
H   -1.570107   1.946443  -2.692000
H   -2.755566   0.984950  -3.640852
H   -0.624897  -1.800600   3.126313
end

gdirect                ! integral-direct calculation

!!basis=TZVP,Ni=ECP10MDF

basis={
spherical              ! use spherical harmonics - is already standard
default,tzvp           ! default basis set - Ahlrichs TZVP
ecp,rh,ECP28MWB        ! select specific ECP
spd,rh,ECP28MWB;c      ! select specific basis
f,rh,1.09499           ! add one f-function for Rhodium
ecp,i,ECP46MWB         ! select specific ECP for Iodine
spd,i,ECP46MWB_VTZ;c   ! select specific basis for Iodine

set,mp2fit              ! new basis for DF
! (8s7p6d5f4g1h) / [8s6p6d4f4g1h] ecp-28-mwb-TZVPP (MP2FIT) basis set
s,rh,6.37252310,5.01504590,3.08973300,1.39382390,.83223381,.36150250,.20984765,.08002258;
p,rh,15.02139800,4.91576110,2.76072100,1.42667440,.56716832,.26292478,.09509489;
c,1.2,-.10471193,1.00069337;
d,rh,5.42802310,2.95648030,1.85872290,.70802944,.47644862,.20209670;
f,rh,5.78016590,2.80034870,1.58239870,.54459313,.22233875;
c,1.2,-.23776417,3.03477101;
g,rh,3.97373300,2.41181310,.82879501,.36928020;
h,rh,2.42836500;
spdf,c,tzvp-mp2fit;c
spdf,p,tzvp-mp2fit;c
spd,h,tzvp-mp2fit;c
! (7s5p5d4f1g) / [7s5p5d4f1g] ecp-46-TZVPP basis set (MP2FIT)
s,i,8.90633715,4.63724779,2.21010533,1.05074724,.55289679,.25899767,.12570740;
p,i,3.05680554,1.35391609,.66970842,.38927481,.25824616;
d,i,2.76653515,1.67592801,.60871787,.39375079,.15138816;
f,i,4.19012017,1.31882608,.66964360,.32182906;
g,i,.65729401;
}

hf

{df-lccsd(t),basis=mp2fit
local,rclose=10,rweak=12,rdist=13,rvdist=15
}

---

====================================================================

Any help would be greatly appreciated.

Thanks in advance,
Sven


------------------------------------------------------------------
University of St Andrews Webmail: https://webmail.st-andrews.ac.uk