Molcas Forum

daishudaishu

Member

Registered: 2019-02-24

Posts: 22

building Rydberg basis

Dear all,
I am trying to build a Rydberg basis for CH3I. Now I would like to understand the example(http://www.molcas.org/documentation/manual/node84.html).  In the following example, how is the
C.....  /inline basis built? Is there any software that builds this block?

[== HTML ==]
  &SEWARD 
Title 
  Carbon  atom 
Symmetry 
x  y  z 
Expert 
Basis  set 
C.....  /  inline 
  6.0  2 
  10  10 
5240.6353  782.20479  178.35083  50.815942  16.823562  6.1757760  2.4180490 
.51190000  .15659000  .05480600 
1.  0.  0.  0.  0.  0.  0.  0.  0.  0. 
0.  1.  0.  0.  0.  0.  0.  0.  0.  0. 
0.  0.  1.  0.  0.  0.  0.  0.  0.  0. 
0.  0.  0.  1.  0.  0.  0.  0.  0.  0. 
0.  0.  0.  0.  1.  0.  0.  0.  0.  0. 
0.  0.  0.  0.  0.  1.  0.  0.  0.  0. 
0.  0.  0.  0.  0.  0.  1.  0.  0.  0. 
0.  0.  0.  0.  0.  0.  0.  1.  0.  0. 
0.  0.  0.  0.  0.  0.  0.  0.  1.  0. 
0.  0.  0.  0.  0.  0.  0.  0.  0.  1. 
  6  6 
18.841800  4.1592400  1.2067100  .38554000  .12194000  .04267900 
1.  0.  0.  0.  0.  0. 
0.  1.  0.  0.  0.  0. 
0.  0.  1.  0.  0.  0. 
0.  0.  0.  1.  0.  0. 
0.  0.  0.  0.  1.  0. 
0.  0.  0.  0.  0.  1. 
  3  3 
1.2838000  .34400000  .09220000 
1.  0.  0. 
0.  1.  0. 
0.  0.  1. 
C  0.000000  0.000000  0.000000 
End  of  basis 

  &SCF 
Occupied  =  2  0  0  0  0  0  0  0 

  &RASSCF 
Symmetry  =  4 
Spin  =  3 
nActEl  =  2  0  0 
Frozen  =  0  0  0  0  0  0  0  0 
Inactive  =  2  0  0  0  0  0  0  0 
Ras2  =  0  1  1  0  0  0  0  0 
LevShft  =  0.00 
LumOrb 
Thrs  =  0.1d-8  0.1d-4  0.1d-4 

  &MOTRA 
LumOrb 
Frozen  =  1  0  0  0  0  0  0  0 

  &GUGA 
Electrons  =  4 
Spin  =  3 
Inactive  =  1  0  0  0  0  0  0  0 
Active  =  0  1  1  0  0  0  0  0 
CiAll  =  4 

  &MRCI 
SDCI 

>>COPY  $Project.RunFile  RUN001 
>>COPY  $Project.RunFile  RUN002 
>>COPY  $Project.OneInt  ONE001 
>>COPY  $Project.OneInt  ONE002 
>>COPY  $Project.RasOrb  NAT001 
>>COPY  $Project.CiOrb  NAT002 

  &GENANO 
Title 
  Carbon  atom 
Project 
sets 
  2 
Center 
C 
Weights 
  0.5  0.5 
>>RM  ONE001 
>>RM  ONE002 
>>RM  NAT001 
>>RM  NAT002 

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: building Rydberg basis

That's just a set of exponents for the primitives, which is typically part of how you build a basis set. For a Rydberg basis I'd use the basis_library/RYDBERG file.

daishudaishu

Member

Registered: 2019-02-24

Posts: 22

Re: building Rydberg basis

Thanks, Ignacio!
I tried the following input, it crashed with the following error.
  Unknown basis function: 02s
Do you know how to fix it?
Btw, how to set the p-exponents  and s-exponents?

Thanks a lot!

  &SEWARD  &END
Title
  Benzene  molecule.
Symmetry
X  Y  Z
eXPERT
*OneOnly
Basis  set
C.ano-s...3s2p1d.
C1  2.636169  .000000  .000000
C2  1.318084  2.282990  .000000
End  of  basis
Basis  set
H.ano-s...2s1p.
H1  4.684633  .000000  .000000
H2  2.342316  4.057011  .000000
End  of  basis
Basis  set
X.RYDBERG....
X  0.000000  0.000000  .000000
End  of  basis
  &SCF  &END
Title
  Benzene  molecule.
Occupied
  6  5  4  3  1  1  1  0
End  of  input
  &RASSCF  &END
Title
  Benzene  molecule
Symmetry
  7
Spin
  2
nActEl
  1  0  0
Inactive
  6  5  4  3  1  1  0  0
Ras2
  0  0  0  0  0  0  1  0
LumOrb
Thrshld
0.5d-8  0.5d-4  1.0d-4
Iterations
  50  25
End  of  input
>>COPY  $Project.RasOrb  NAT001
>>COPY  $Project.OneInt  ONE001
>>COPY  $Project.RunFile  RUN001
  &GENANO  &END
Title
  Rydberg  basis  set  for  benzene.
sets
  1
Center
X
Weights
  1.0
end  of  input

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &GENANO

                       only a single process is used, running in SERIAL mode
                       available to each process: 2.0 GB of memory, 2 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 Rydberg  basis  set  for  benzene.

 --------------------------------------------------

 Adding density matrix  1 with weight  1.000

 Reading one-el. file: ONE001
 nSym:    8
 nBas:   48   32   26   26   17   17   14    6

Number of primitives per shell:    1    1    1    0    0    0    0    0

 Reading orbital file: NAT001
 Orbital set: * RASSCF average (pseudo-natural) orbitals
[ process      0]: xquit (rc =    112): _INPUT_ERROR_
 Unknown basis function: 02s
--- Stop Module: genano at Tue May 28 20:46:04 2019 /rc=_RC_INPUT_ERROR_ ---
*** files: xmldump
    saved to directory /global/scratch/ee

    Timing: Wall=42.94 User=60.11 System=9.82

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: building Rydberg basis

It seems a bug was introduced in GENANO a few months ago. It will be fixed soon.

You probably want to use the "Rydberg" keyword in GENANO, though.

The p and s exponents (and d) are specified in the RYDBERG basis set file. If you want to modify them, they are the lines starting with .024..., .042... and .060...

daishudaishu

Member

Registered: 2019-02-24

Posts: 22

Re: building Rydberg basis

Dear Ignacio,
Thanks a lot for your reply.

It seems that genano don't determine the p-exponents and s-exponents. How do you actually determine the optimal p-exponents and s-exponents? Or you just use the number from the RYDBERG basis file.

Is there a complete example for making Rydberg basis, especially for Rydberg tag? 

I summarized a flowchart to generate rydberg basis. Please correct me if I am making mistakes.
1. using Rydberg basis from basis_library/RYDBERG file to generate the $project.Ano file
2. copy basis_library/RYDBERG file to a new name(such as basis_library/newRYDBERG) and replace the text with that in $project.Ano file and keep the p-exponents and s-exponents.
3. perform calculations with the new basis set(basis_library/newRYDBERG)

Thanks again!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: building Rydberg basis

Right, GENANO determines only the contraction coefficients, the exponents (the primitives) are fixed. You should replace the unit matrix in the RYDBERG file with the coefficients generated in $Project.Ano. You can also use the BasDir keyword in GATEWAY to put your new Rydberg basis wherever you like.