RASSCF keyword DFCF
While introducing a new RASSCF keyword, I found that KeyDFCF
is put behind KeyZZZZ
.
If I understand the parsing correctly this is not allowed and indeed the
FCDF keyword in the RASSCF module is not parsed.
Verification:
If you put these print statements to the DFCF parsing in rasscf/proc_inp.f
, only STAR WARS 1
gets printed
CGG This part will be removed. (PAM 2009: What on earth does he mean??)
write(*, *) 'STAR WARS 1'
ExFac=Get_ExFac(KSDFT)
*--- Process DFCF command --------------------------------------------*
If (KeyDFCF) Then
write(*, *) 'STAR WARS 2'
A possible molcas input would be:
&GATEWAY
coord = benzene.xyz
basis = 6-31g
&SEWARD
&SCF
>>COPY $CurrDir/$Project.ScfOrb INPORB
&RASSCF
NACTEL = 6 0 0
Inactive = 6 4 5 3 0 0 0 0
RAS2 = 0 0 0 0 2 1 2 1
Spin = 1
Levshft = 1.0
KSDFT=TBLYP
DFCF