Molcas Forum

AleLoreti

Member

Registered: 2024-03-19

Posts: 4

[SOLVED] EF1 in RASSI and one-electron integrals

Dear developers,

I want to compute the value of the electric field generated by the molecule in a given point in space.
For that, I found that the RASSI module can compute the property 'EF1', which seemed exactly what I wanted.
I launched a test calculation to verify if the input was correct, but it raised the error:

WARNING: Requested integrals are missing.

Property name, and component:EF1    1                    1
  This record cannot be found. Some of the requested
  properties cannot be computed. Suggested fix: Try
  recomputing one-electron integrals with keyword
  'OneOnly', and additional keywords for the
  properties needed.

I redid the calculation with the 'OneOnly' keyword in SEWARD, but there was no change.
I supposed that the one-electron integrals were not computed.

I have two questions:

1) How can I make the SEWARD compute said one-electron integrals?

2) Is the EF1 property the electrical field generated by the molecule as I assumed? If so, the centers in which I can compute it
are limited to the atoms I provided in the geometry file in input or am I able to calculate it at an arbitrary point in space?

If it can be useful, here is the input of the calculation:

Input

>>>EXPORT MOLCAS_MEM=32GB

&SEWARD
Title
test
COORD=$HomeDir/atoms.xyz
basis=6-31G*
group=nosymm
RICD
CDTH
1.0E-4

>>> COPY $HomeDir/molcas.JobIph JOB001

&RASSI
Nr of Jobs = 1 4
 1 2 3 4
MEIN
Properties
1
'EF1    1' 1

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] EF1 in RASSI and one-electron integrals

The keyword for SEWARD is EFLD, for example:

&GATEWAY
 Coord = 10

    C         -1.03593        1.05292        0.0
    C         -2.33477        0.74532        0.0
    H         -2.66757       -0.28790        0.0
    H         -3.07916        1.53468        0.0
    C          0.00000        0.00000        0.0
    H         -0.74127        2.09795        0.0
    N          1.24994        0.30115        0.0
    H         -0.29616       -1.04567        0.0
    H          1.56256        1.28304        0.0
    H          1.95992       -0.44520        0.0
 Basis = ANO-R1
 Group = NoSym
 RICD
 EFld = 3
   1.0 0.0 0.0
   0.0 2.0 0.0
   0.0 0.0 3.0

&SEWARD

&SCF
 Charge = 1

&RASSCF
 Charge = 1
 NActEl = 4
 RAS2 = 4
 StAverage = 3
 Alter = 2
   1 13 14
   1 17 20

> copy $Project.JobIph JOB001

&RASSI
  NrOfJobs = 1 all
  MEIn
  Properties = 9
     'EF1    1' 1
     'EF1    1' 2
     'EF1    1' 3
     'EF1    2' 1
     'EF1    2' 2
     'EF1    2' 3
     'EF1    3' 1
     'EF1    3' 2
     'EF1    3' 3

AleLoreti

Member

Registered: 2024-03-19

Posts: 4

Re: [SOLVED] EF1 in RASSI and one-electron integrals

Many thanks Ignacio, it was exactly what I needed!