Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 95

Alaska OFEmbedding

Dear Users,

Does ALASKA work with OFEmbedding with molecules of different size in the current build?
In 24.02, it does not, and I wonder if anything changed in that regard.

Thanks

EDIT: added test input, adapted from tests, it will result in "Data of wrong length: Nuclear charge "

EDIT2: as of August 18, 2026 - current OpenMolcas still has this problem.

>>export MOLCAS_NOCHECK=MLTPL,DFT_ENERGY,SCF_ITER


>> FILE h2co.xyz
4

  H    0.7127780136        0.5518142020        0.0000000000
  H   -0.7127780136        0.5518142020        0.0000000000
  C    0.0000000000        0.0090555961        0.0000000000
  O    0.0000000000       -1.2600555961        0.0000000000
>> EOF
>> COPY h2co.xyz .

>> FILE h2o.xyz
3

  O    0.0000000000        0.0090555961        6.00
  H    0.7127780136        0.5518142020        6.00
  H   -0.7127780136        0.5518142020        6.00
>> EOF
>> COPY h2o.xyz .

&GATEWAY
Title
 Freeze-n-Thaw OFE : (h2co)---h2o
coord = h2co.xyz
coord = h2o.xyz
bsse  = 1
basis = ANO-RCC-MB
NoMove
GROUP
NoSym
RICD
End Of Input

&SEWARD
End Of Input
>>> COPY $Project.GssOrb INPORB

&SCF
Charge
 0
KSDFT
 pbe
LumOrb
End Of Input
>>> CLONE $Project.RunFile AUXRFIL
&GATEWAY
Title
 Freeze-n-Thaw OFE : h2co---(h2o)
coord = h2co.xyz
coord = h2o.xyz
bsse  = 2
basis = ANO-RCC-MB
NoMove
GROUP
NoSym
RICD
End Of Input

&SEWARD
Fake ricd
End Of Input
>>> COPY $Project.GssOrb INPORB

&SCF
Charge
 0
KSDFT
 pbe0
OFEMbedding
 ldtf/pbe
LuMOrb
End Of Input
>>> RM AUXRFIL
>>> CLONE $Project.RunFile AUXRFIL
>>> RM INPORB



&GATEWAY
Title
 Freeze-n-Thaw OFE : (h2co)---h2o
coord = h2co.xyz
coord = h2o.xyz
bsse  = 1
basis = ANO-RCC-MB
NoMove
GROUP
NoSym
RICD
End Of Input

&SEWARD
Fake ricd
End Of Input
>>> COPY $Project.GssOrb INPORB

&SCF
Charge
 0
KSDFT
 pbe
OFEMbedding
 ldtf/pbe
Fthaw thr
 1.0d-9
LuMOrb
End Of Input
>>> RM AUXRFIL
>>> CLONE $Project.RunFile AUXRFIL
>>> RM INPORB

&ALASKA
OFEMbedding
 ldtf/pbe

Last edited by andrewshyichuk (2026-08-18 13:44:06)