Basis set Assignment problem

[helloworld]

Hello !
I am using this input file . but I cannot understand that why it shows me " IndexError: list index out of range" ? Can someone help me with this please ?
I have my aug-cc-pvtz-pp.gbs file in my basis folder that has basis set for iodine.

memory 30 GB

molecule ch3i{
0 1
C -1.02325584 0.81395348 0.00000000
H -0.66660142 -0.19485653 0.00000000
H -0.66658300 1.31835167 -0.87365150
H -2.09325584 0.81396666 0.00000000
I -0.32324373 1.80389385 1.71464314
}

basis mybasis{
assign C aug-cc-pvtz
assign H aug-cc-pvtz
assign I aug-cc-pvtz-pp
}

set basis mybasis

energy(‘hf’,molecule=ch3i)

[loriab]

Input runs ok for me when I replace aug-cc-pvtz-pp with a basis in the library that has iodine. So I’d carefully check the formatting of your hand-added basis. The parser isn’t too forgiving.

[prasanta]

I am having the same kind of problem. This is my input.

memory 24 gb

molecule {
0 2
** I 2.99620 -7.77230 -5.36004**
** Cl 1.77332 -5.84678 -4.93147**
** C 4.82451 -10.65113 -6.00079**
** C 6.11292 -10.65547 -5.60385**
** C 6.81981 -11.79900 -5.86438**
** C 6.22530 -12.85679 -6.49171**
** C 4.91406 -12.78599 -6.86784**
** C 4.17802 -11.65752 -6.62268**
** H 6.56967 -9.81097 -5.10854**
** H 7.85936 -11.86090 -5.56859**
** H 6.79474 -13.75341 -6.69127**
** H 4.44825 -13.62750 -7.36470**
** H 3.14019 -11.58708 -6.91435**
}

basis mybasis {
assign C aug-cc-pVTZ
assign Cl aug-cc-pVTZ
assign H aug-cc-pVTZ
assign I aug-cc-pVTZ-pp-I
reference uhf
freeze_core true
}

set basis mybasis

optimize(‘mp2’)

The error shown is,
Error: option ASSIGN is not contained in the list of available options.

*Did you mean? *

Traceback (most recent call last):

• File “/home/prasanta/psi4conda/bin/psi4”, line 287, in *
• exec(content)*
• File “”, line 38, in *

*RuntimeError: *
Fatal Error: ASSIGN is not a valid option.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/liboptions/liboptions.h on line: 55
The most recent 5 function calls were:

psi::Options::use(std::__cxx11::basic_string<char, std::char_traits, std::allocator >&)

I have downloaded the aug-cc-pvtz-pp for I from EMSL library in Psi4 format and put it in “/home/prasanta/psi4conda/share/psi4/basis” as aug-cc-pVTZ-pp-I.gbs

Please tell me how to correct it.
I want to optimize this system in ump2 with frozen core.

[loriab]

Try working from the below. The basis {...} takes the place of set basis something. And the basis {...} and ordinary keyword setting need to be separated.

molecule {
0 2
 I 2.99620 -7.77230 -5.36004
 Cl 1.77332 -5.84678 -4.93147
 C 4.82451 -10.65113 -6.00079
 C 6.11292 -10.65547 -5.60385
 C 6.81981 -11.79900 -5.86438
 C 6.22530 -12.85679 -6.49171
 C 4.91406 -12.78599 -6.86784
 C 4.17802 -11.65752 -6.62268
 H 6.56967 -9.81097 -5.10854
 H 7.85936 -11.86090 -5.56859
 H 6.79474 -13.75341 -6.69127
 H 4.44825 -13.62750 -7.36470
 H 3.14019 -11.58708 -6.91435
}

basis mybasis {
assign C aug-cc-pVTZ
assign Cl aug-cc-pVTZ
assign H aug-cc-pVTZ
assign I aug-cc-pVTZ-pp-I
}

set {
reference uhf
freeze_core true
}

#set basis mybasis

optimize('mp2')

[prasanta]

@loriab
I have put exactly as you have suggested; The name of the basis set file is exactly aug-cc-pVTZ-pp-I.gbs
Another error came. Which is as follows.

psi4.driver.qcdb.exceptions.BasisSetNotFound: BasisSet::construct: Unable to find a basis set for atom 1 for key BASIS among:
  Shell Entries: ['I']
  Basis Sets: [('aug-cc-pVTZ-pp-I', 'aug-cc-pVTZ-pp-I', None)]
  File Path: /home/prasanta/Research/9_complex, /home/prasanta/Research/9_complex, /home/prasanta/psi4conda/share/psi4/basis
  Input Blocks: 


Printing out the relevant lines from the Psithon --> Python processed input file:
        return basstrings
    qcdb.libmintsbasisset.basishorde['MYBASIS'] = basisspec_psi4_yo__mybasis
    core.set_global_option("BASIS", "mybasis")
    core.set_global_option("REFERENCE", "uhf")
    core.set_global_option("FREEZE_CORE", "true")
--> optimize('mp2')

I am using this kind of input file, and the job is running; till now.

SCF guess read ---fresh man

It was my first time to use PSI4. I want to use SPAT0/jun-cc-pvdz to decompose interaction energy, but the error faced to me in SCF not converged. Now I am troubled by SCF not converged. So I want to use “guess read” to solove it. But I donnot know how to use it. For example, I have calculated the energy in other lower-level. I have had the fchk file. But I donnot know how to use it. For example, I just reaname the HF2.fchk to I-hf-jun-psi4-guess.chk ,then I submit the job I-hf-jun-psi4-…

Where the

[aug-cc-pVTZ-pp-I]
spherical
****
rest of basis set data copied from the .gbs file```
is used instead of locating a basis set manually.

Thanks.

[loriab]

First thing is that the basis set file name won’t work without following the transformations here. Basically, lowercase everything. Then make sure that file is present in one of the directories listed in the File Path: of your error message.

[prasanta]

@loriab
Sorry for this late reply.
I have used this aug-cc-pvtz-pp for sapt0 analysis for I atom. Since you have provided this link Basis set Assignment problem I am using this to generate my input.
I think everything looks good. Would you have a look?

memory 4 gb
molecule {
0 1
F       xxxx          xxxx          xxxx
I        xxxx          xxxx          xxxx
--
0 2
H      xxxx          xxxx           xxxx
O      xxxx          xxxx           xxxx
}
basis {
assign aug-cc-pvtz
assign I aug-cc-pvtz-pp-I
[aug-cc-pvtz-pp-I]
spherical
****
.
.
.
.
.
.
.
****
}
set {
reference uhf
freeze_core true
atability_analysis follow
}
energy ('sapt0')

I have optimized the system in ump2/aug-cc-pvtz(pp for I) and followed by sapt0 analysis.
Is it good? No error messages appeared upon sapt0 analysis.

[prasanta]

Hi,
Can we incorporate aug-cc-pvtz-pp for RI-MP2.
I am optimizing structures with aug-cc-pvtz-ri for H-Kr, but need to use PP version of this for I, Te, SB and Sn. Is it possible in Psi4?
If yes, How?

[jmisiewicz]

You can add basis sets yourself, per documentation.