[molpro-user] Help with SLAPAF Program

[rossi at york.cuny.edu]

Dear Sasha:

I did read the manual carefully.  Once again, here is my input with your
modifications.  Your modifications are just variations of what I have
already tried.

Did you take the time to at least run my input file?

I have pasted the output below.

Molpro DOES NOT RECOGNIZE THE PRIMITIVE COMMAND!!!

*** bicyclobutane - ground state
memory,128,m

FILE,2,./wfu/test_constraint.wfu,new

geomtyp=xyz
geometry={
ANGSTROM
  10
Bicyclobutane
C1,  -0.8464354380  -0.1961899345   0.2856934463
C2,   0.8464354380   0.1961899345   0.2856934463
C3,   0.1359364305   1.4453100675  -0.2977645687
C4,  -0.1359364305  -1.4453100675  -0.2977645687
H1,  -1.3189804253  -0.2580074160   1.2491001668
H2,   1.3189804253   0.2580074160   1.2491001668
H3,   0.1708354934   1.5903287379  -1.3664594314
H4,  -0.1708354934  -1.5903287379  -1.3664594314
H5,   0.1455613584   2.3655897131   0.2610880557
H6,  -0.1455613584  -2.3655897131   0.2610880557
}

basis=sto-3g

rcc=1.50;

hf

{optg,3N,method=slrf
primitive,b1,bond,atoms=[C1,C4];
constraint,$rcc,b1;
}

put,molden,test_constraint.molden;
---


/usr/local/lib/molpro-mpp-Linux-i686-i4-2006.1/molprop_2006_1_i4_p4_tcgmsg.exe,
len=78
   -master, len=7
KanotixBox, len=10
     39633, len=5
         1, len=1
         1, len=1
         0, len=1
         0, len=1
KanotixBox cluster:0 nodes:1 master=0

MPP nodes  nproc
KanotixBox    1
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to   8.0 MW (determined by -G option)

Primary working directories:    /home/rossi/Desktop/molpro
Secondary working directories:  /home/rossi/Desktop/molpro

CPU=P4 3200.244:3200.244 MHz

MPP tuning parameters: Latency=     0 Microseconds,   Broadcast speed=    0
MB/sec
default implementation of scratch files=df

***,bicyclobutane - ground state
memory,128,m

FILE,2,./wfu/test_constraint.wfu,new

geomtyp=xyz
geometry={
ANGSTROM
   10
Bicyclobutane
  C1,  -0.8464354380  -0.1961899345   0.2856934463
  C2,   0.8464354380   0.1961899345   0.2856934463
  C3,   0.1359364305   1.4453100675  -0.2977645687
  C4,  -0.1359364305  -1.4453100675  -0.2977645687
  H1,  -1.3189804253  -0.2580074160   1.2491001668
  H2,   1.3189804253   0.2580074160   1.2491001668
  H3,   0.1708354934   1.5903287379  -1.3664594314
  H4,  -0.1708354934  -1.5903287379  -1.3664594314
  H5,   0.1455613584   2.3655897131   0.2610880557
  H6,  -0.1455613584  -2.3655897131   0.2610880557
}

basis=sto-3g

rcc=1.50;

hf

{optg,3N,method=slrf
primitive,b1,bond,atoms=[C1,C4];
constraint,$rcc,b1;
}

put,molden,test_constraint.molden;
---

Variables initialized (517), CPU time= 0.01 sec
Commands  initialized (293), CPU time= 0.01 sec, 434 directives.
Default parameters read. Elapsed time= 0.04 sec
Checking input...

Unknown directive PRIMITIVE for command OPTG

GA ERROR checkinp on processor   0
tmp =
/home/rossi/pdir//usr/local/lib/molpro-mpp-Linux-i686-i4-2006.1/molprop_2006_1_i4_p4_tcgmsg.exe.p
Creating: host=KanotixBox, user=rossi,
          
file=/usr/local/lib/molpro-mpp-Linux-i686-i4-2006.1/molprop_2006_1_i4_p4_tcgmsg.exe,
port=39633
~
~