Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 62

[SOLVED] OFEmbedding error

Dear Community,

I am trying to run an OFEmbedding calculation. For test purposes, I am putting a Ti inside an F6 surround corresponding to a TiF6 (3-) geometry.
The F6 calculation is fine, I copy the RunFile to AUXRFIL of the model system (Ti) and run SCF with OFEmbedding.
I get:
Get_D1ao: nDens/=nD1ao
nDens=                 1485
nD1ao=                  378

Density matrices do not match. But, they should not, should they? The systems are of different sizes. So, what am I doing wrong?

The F6 part:

&GATEWAY
   coord=F6b.xyz
   basis=ANO-RCC-VDZ
   group=C1

 &SEWARD
Title
 TiF6 DZP 

RELA
  R02O02

CHOLesky
THRCholesky
1d-6


&SCF
charge 
  -6 

KSDFT
 TLYP


>>FILE F6b.xyz 
6
TiF6 opt PBE1PBE/PBEH DZP 3- / Ti3+, F6 only 
  F               0.000000        2.086259        0.000000
  F               0.000000       -2.086259        0.000000
  F               0.000000        0.000000       -1.999886
  F               0.000000        0.000000        1.999886
  F              -2.086259       -0.000000        0.000000
  F               2.086259       -0.000000       -0.000000
>> EOF

The Ti part (manually copy runfile beforehand):

&GATEWAY
   coord=Ti0.xyz
   basis=ANO-RCC-VDZ
   group=C1

 &SEWARD
Title
 Ti DZP 

RELA
  R02O02

CHOLesky
THRCholesky
1d-6


&SCF
UHF
charge 
  3

KSDFT
 TLYP

OFEMbedding
 ldtf/tlyp

>>FILE Ti0.xyz 
1
Ti at 0
  Ti             -0.000000        0.000000       -0.000000
>> EOF

Last edited by andrewshyichuk (2024-01-02 16:55:19)

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 62

Re: [SOLVED] OFEmbedding error

Ok, solved using test/grayzone/898.input.
Both the core and the embedding systems must be specified in both files:
coord=system1.xyz
coord=system2.xyz
bsse=1
*bsse=2
Then, bsse keyword specifies which one of them is ghost. Complete the embedding SCF, copy RunFile, do the embedded SCF.