Molcas Forum

zz

Member

Registered: 2022-10-17

Posts: 13

Error reading wave function file result

I used the method of reading the single wave function file directly from casscf to calculate the potential energy curve, which would be haven preferred a parabola, but the result shows that the energy is increasing linearly, which is not in keeping with the pattern of calculation results.

>>export DIST=1.7535463	
>>export BOND=1.7609785
>>FOREACH L in (0,1,2,3,4,5,6,7,8,9)
>>eval DIST=1.7535463+$L/100
>>eval BOND=1.7609785+$L/100

gateway has been omitted

>>COPY /$CurrDir/UO2-DGA.RasOrb INPORB
&RASSCF &END
LUMORB
CHARge
2
NACTEL
12 0 0
Inactive
71 46
RAS2
9 4
Spin
3
orblisting
 all
ITERation
200 100
CIMX
 200
Sdav
 500
LEVShft
1.5
SYMMetry
1
end of input

&MCPDFT &END
CHARge
2
CIRESTART
CIONLY
NACTEL
12 0 0
Inactive
71 46
RAS2
9 4
Spin
3
KSDFT
FTPBE
SYMMetry
1
&GRID_IT
ALL
NAME=PDFT$L
end of input
>>ENDDO

The previous successful calculation examples on other molecules were to re-perform the scf calculation at each step, but for the former, multiple orbital exchanges are required to obtain the ideal active space, so I would like to use the direct reading wave function information method to calculate. Is there something I have not written correctly in the input file?