[molpro-user] Multiple geom configuration

[Arik Cohen]

Hi,

I'm trying to save several geometries on the same file in a Molden 
format. The input is as follows:

*** elad_dimer1_2 scan 6-31G*

memory,100,m

file,2,elad_dimer1_2.wfu,new
file,3,elad_dimer1_2.aux,new

cc2=        9.999807
nc3=        1.471233
ncc3=        85.187
hc4=        1.097892
hcc4=       142.440
dih4=       115.291
hn5=        1.021227
hnc5=       108.658
dih5=        83.190
cn6=        1.460410
cnc6=       112.921
dih6=      -157.566
hc7=        1.094816
hcn7=       109.104
dih7=      -173.669
hc8=        1.094690
hcn8=       111.650
dih8=       -54.676
hc9=        1.093747
hcn9=       111.760
dih9=        68.355
cc10=       1.531693
ccn10=      112.766
dih10=      -62.285
hc11=       1.094967
hcc11=      111.281
dih11=       69.939
hc12=       1.095209
hcc12=      111.860
dih12=      -50.683
hc13=       1.095471
hcc13=      110.712
dih13=     -171.131
cc14=       1.549651
ccn14=      108.669
dih14=      174.358
hc15=       1.098779
hcc15=      108.872
dih15=      -60.628
hc16=       1.098220
hcc16=       108.247
dih16=      -175.082
hc17=        2.170028
hcc17=        98.290
dih17=        38.660
cc18=        1.539444
ccc18=       115.532
dih18=        62.320
hc19=       1.094677
hcc19=       110.092
dih19=        63.051
cc20=        1.514523
ccc20=       114.278
dih20=      -176.614
oc21=        1.227301
occ21=       125.737
dih21=       166.303
oc22=        1.344505
occ22=       113.927
dih22=       -16.322
ho23=        0.977050
hoc23=       107.347
dih23=      -178.884
nc24=        1.493935
ncc24=         9.945
dih24=        39.275
hn25=        1.028972
hnc25=       111.994
dih25=      -118.850
hn26=       1.031034
hnc26=      112.795
dih26=        0.633
hn27=       1.029084
hnc27=      112.427
dih27=      120.841
cc28=       1.519980
ccc28=      118.320
dih28=       37.350
hc29=       1.095370
hcc29=      110.962
dih29=      -59.400
hc30=       1.095063
hcc30=      110.586
dih30=     -178.919
hc31=       1.095624
hcc31=      111.561
dih31=       60.966
hc32=       1.094681
hcc32=      101.039
dih32=      -83.497
cc33=       1.519974
ccc33=      103.122
dih33=      162.069
hc34=       1.095380
hcc34=      110.958
dih34=       59.363
hc35=       1.095060
hcc35=      110.587
dih35=      178.885
hc36=       1.095627
hcc36=      111.561
dih36=      -60.997

geometry={
angstrom,
  c
  c   1 cc2
  n   1 nc3        2 ncc3
  h   1 hc4        2 hcc4         3 dih4
  h   3 hn5        1 hnc5         2 dih5
  c   3 cn6        1 cnc6         2 dih6
  h   6 hc7        3 hcn7         1 dih7
  h   6 hc8        3 hcn8         1 dih8
  h   6 hc9        3 hcn9         1 dih9
  c   1 cc10       3 ccn10        6 dih10
  h  10 hc11       1 hcc11        3 dih11
  h  10 hc12       1 hcc12        3 dih12
  h  10 hc13       1 hcc13        3 dih13
  c   1 cc14       3 ccn14        6 dih14
  h  14 hc15       1 hcc15        3 dih15
  h  14 hc16       1 hcc16        3 dih16
  h  14 hc17       1 hcc17        3 dih17
  c  14 cc18       1 ccc18        3 dih18
  h  18 hc19      14 hcc19        1 dih19
  c  18 cc20      14 ccc20        1 dih20
  o  20 oc21      18 occ21       14 dih21
  o  20 oc22      18 occ22       14 dih22
  h  22 ho23      20 hoc23       18 dih23
  n   2 nc24       1 ncc24        3 dih24
  h  24 hn25       2 hnc25        1 dih25
  h  24 hn26       2 hnc26        1 dih26
  h  24 hn27       2 hnc27        1 dih27
  c   2 cc28       1 ccc28        3 dih28
  h  28 hc29       2 hcc29       24 dih29
  h  28 hc30       2 hcc30       24 dih30
  h  28 hc31       2 hcc31       24 dih31
  h   2 hc32       1 hcc32        3 dih32
  c   2 cc33       1 ccc33        3 dih33
  h  33 hc34       2 hcc34       24 dih34
  h  33 hc35       2 hcc35       24 dih35
  h  33 hc36       2 hcc36       24 dih36
}

basis=6-31g*

step=0.1


hf;

do i=1,2,1
   dist(i)=cc2
   hf;
   wf,nelec=107,sym=1,spin=0,charge=1;
   optg,gaussian;
   inactive,cc2;
   method,ah;
   e_hf(i)=energy
   put,molden,elad_dimer1_2_hf.molden,status;
   !punch,elad_dimer1_2_hf;
   cc2 = cc2 + step;

enddo

table,dist,e_hf
save,elad_dimer1_2.table,new


Thanks