Problems regarding "LATTICE" option.

[Supriyo Santra]

Dear Molpro users,

I am trying to do a HF calculation on water molecule involving point charges. Unfortunately, the energy with and without point charges are exactly the same. Although it explicitly mentions about reading the point charges but there is no change in the energy. 

I shall be highly obliged if anyone could give some suggestions.

The input file :

----------------------------------------------------------------

geometry={
O          -0.106357    0.087598    0.127176
H           0.851108    0.072355    0.136719
H          -0.337031    1.005310    0.106947
}

hf

LATTICE,INFILE=mol-lat_8ang.dat

--------------------------------------------------------------------

The Lattice Point Charges :

!This contains point charges.
3
2.701100,-0.077292,-0.273980,-0.834,0
3.278147,-0.563291,0.297560,0.417,0
2.693451,-0.568936,-1.09577,0.417,0

------------------------------------------------------------------------

-------------------------------------------------------------------------

Molpro Output File with point charges. 

Program * Restricted Hartree-Fock

Orbital guess generated from atomic densities. Full valence occupancy:    7

Initial occupancy:   5

NELEC=   10   SYM=1   MS2= 0   THRE=1.0D-08   THRD=3.2D-06   THRG=3.2D-06  HFMA2=F  DIIS_START=2   DIIS_MAX=10   DIIS_INCORE=F

Level shifts:    0.00 (CLOSED)    0.00 (OPEN)    0.30 (GAP_MIN)

ITER           ETOT              DE          GRAD        DDIFF     DIIS  NEXP   TIME(IT)  TIME(TOT)  DIAG
  1      -75.98898342     -75.98898342     0.00D+00     0.24D+00     0     0       0.00      0.01    start
  2      -76.01842642      -0.02944300     0.22D-01     0.46D-01     1     0       0.00      0.01    diag
  3      -76.02667662      -0.00825020     0.11D-01     0.15D-01     2     0       0.00      0.01    diag
  4      -76.02688749      -0.00021087     0.13D-02     0.28D-02     3     0       0.00      0.01    diag
  5      -76.02690385      -0.00001635     0.34D-03     0.85D-03     4     0       0.00      0.01    diag
  6      -76.02690438      -0.00000053     0.53D-04     0.13D-03     5     0       0.00      0.01    diag
  7      -76.02690439      -0.00000001     0.78D-05     0.24D-04     6     0       0.00      0.01    diag
  8      -76.02690439      -0.00000000     0.68D-06     0.19D-05     7     0       0.00      0.01    fixocc
  9      -76.02690439      -0.00000000     0.94D-07     0.17D-06     0     0       0.00      0.01    diag

Final occupancy:   5

!RHF STATE 1.1 Energy                -76.026904387219
 RHF One-electron energy            -123.239149789828
 RHF Two-electron energy              37.968485644335
 RHF Kinetic energy                   76.008448430937
 RHF Nuclear energy                    9.243759758274
 RHF Virial quotient                  -1.000242814538

!RHF STATE 1.1 Dipole moment           0.50205576     0.62789584    -0.00746969
Dipole moment /Debye                   1.27609846     1.59595204    -0.01898605

Orbital energies:

          1.1          2.1          3.1          4.1          5.1          6.1          7.1
   -20.549220    -1.338965    -0.703095    -0.566465    -0.493343     0.186525     0.256943


HOMO      5.1    -0.493343 =     -13.4246eV
LUMO      6.1     0.186525 =       5.0756eV
LUMO-HOMO         0.679869 =      18.5002eV

Orbitals saved in record  2100.2


**********************************************************************************************************************************
DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
             1      19       28.85       500      610      700      900      950      970     1000      129      960     1100  
                                         VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S
                                        1400     1410     1200     1210     1080     1600     1650     1300     1700  
                                          T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER  

             2       4        0.42       700     1000      520     2100  
                                        GEOM     BASIS   MCVARS     RHF  

PROGRAMS   *        TOTAL    HF-SCF       INT
CPU TIMES  *         0.35      0.02      0.18
REAL TIME  *         0.46 SEC
DISK USED  *        33.55 MB
**********************************************************************************************************************************

Read      3 lattice point charges from file mol-lat_8ang.dat


HF/cc-pVDZ energy=    -76.026904387219

         HF-SCF
   -76.02690439
**********************************************************************************************************************************
Molpro calculation terminated

---------------------------------------------------------------------------------------------------------------------------------------------

Best Regards,

Supriyo.

[Peterson, Kirk]

Hi,

 

try putting the lattice directive before the hf command.

 

regards,

 

-Kirk

 

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of Supriyo Santra <supriyos...@gmail.com>
Date: Thursday, April 18, 2024 at 6:01 AM
To: molpro-user <molpr...@googlegroups.com>
Subject: [molpro-user] Problems regarding "LATTICE" option.

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