[molpro-user] Lattice of point charges

[Maksim A. Boyko]

Hello,

How one can load and write matrix of lattice of point charges.
I have tried the following

***,Zr
memory,1000,M

nosym,noorient
geomtyp=xyz
geometry={
1

Zr  0.0000000000000000  0.0000000000000000  0.0000000000000000
}

basis={
ECP,Zr,36,3;
5;   !f
  2,            0.50849998,            -0.65333903;
  2,            1.25989997,            -5.42695379;
  2,            3.85929990,           -15.36555386;
  2,           12.27550030,           -64.25210571;
  1,           38.51760101,           -23.12731552;
7;   !s-f
  2,            0.67790002,           -60.99807739;
  2,            0.79229999,           189.74023438;
  2,            1.04059994,          -245.02844238;
  2,            1.44630003,           219.89311218;
  2,            1.96200001,          -110.71615601;
  1,            2.62660003,            24.82860374;
  0,           10.83559990,             3.39029098;
7;   !p-f
  2,            0.78560001,           139.57833862;
  2,            0.93400002,          -287.81640625;
  2,            1.24940002,           279.62557983;
  2,            1.77209997,          -194.22854614;
  2,            2.47129989,           104.41959381;
  1,            7.06279993,            16.83250046;
  0,            8.15489960,             5.69084311;
7;   !d-f
  2,            0.09670000,             0.00048200;
  2,            0.24150001,            -0.17614000;
  2,            2.06349993,           -43.04225159;
  2,            2.50259995,           130.94032288;
  2,            3.20359993,          -109.38676453;
  1,            5.27120018,            13.35779476;
  0,            3.53810000,             6.97829580;
! *** Zr basis
s, Zr, 0.40000, 0.16000;
c, 1.1, 1;
c, 2.2, 1;
p, Zr, 0.40000, 0.16000;
c, 1.1, 1;
c, 2.2, 1;
d, Zr, 2.24800, 0.78100, 0.23960;
c, 1.2, 0.07189, 0.49750;
c, 3.3, 1;
}

cartesian

lattice,infile=border_a.xyzq,nuconly

{hf, maxit=1; wf,2,1,0; start, h0;}

{matrop
load,lattice,triang,800.2
write,lattice,lattice.txt
}


But it does not work. I tried 800.2 because of output


**********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20        2.59       500      610      700
900      950      970     1000      129      960     1100
                                          VAR    BASINP    GEOM
SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S
                                         1400     1410     1420
1200     1210     1080     1600     1650     1300     1700
                                           T        V       ECP
H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER

              2       7        1.14       500      800      801
610      700     1000     2100
                                          VAR    LATTICE  LATGRAD
BASINP    GEOM     BASIS     RHF

 PROGRAMS   *        TOTAL        HF       INT      FILE
 CPU TIMES  *         0.08      0.00      0.01      0.00
 REAL TIME  *         0.11 SEC
 DISK USED  *         8.40 MB
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


-- 
Best regards, Maksim A. Boyko