Format for explicit contracted basis set

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carlosgim
Posts: 6
Joined: 18 Sep 2015, 05:49
First name(s): Carlos
Middle name(s): Ariel
Last name(s): Giménez
Affiliation: Institute of modeling and technological innovation
Country: Argentina

Format for explicit contracted basis set

Post by carlosgim » 29 Sep 2015, 19:46

Dear all, I try to run the PbH4 using the basis set from reference Theor Chem Acc (1999) 103:146-153, but the program just stop. I've checked in the manual and the forum but I didn't find so much information about this topic. I'm not sure if the format of the basis set is correct. Here I attached the output and the .mol file.

All the best!

Carlos
Attachments
PbH4_dyall_optimized_dalton.mol
(3.34 KiB) Downloaded 408 times
RMN_RPA_PbH4_dyall_optimized_dalton.out
(21.96 KiB) Downloaded 409 times

sonco
Posts: 87
Joined: 06 Sep 2013, 13:49
First name(s): Sonia
Last name(s): Coriani
Affiliation: DTU Chemistry
Country: Denmark

Re: Format for explicit contracted basis set

Post by sonco » 29 Sep 2015, 20:45

Hi Carlos,
I didn't check the original reference, but the format looks totally wrong to me.
The precise format is specified somewhere in the manual (there where the INTGRL input is explained),
but you can also check the format in one of the basis sets
in the basis set library - it's almost intuitive.

For instance, open the file sdb_cc_pvtz:


$ GALLIUM (14s,10p,2d,1f) -> [3s,3p,2d,1f]
$ GALLIUM (14s,10p,2d,1f)->[3s,3p,2d,1f]
$ S-TYPE FUNCTIONS
14 3 0
183.68129900 0.00004600 0.00000000 0.00000000
101.63714400 -0.00026500 0.00000000 0.00000000
56.23930700 0.00097200 0.00000000 0.00000000
31.11913200 -0.00333500 0.00000000 0.00000000
17.21928000 0.01353700 0.00000000 0.00000000
9.52801600 -0.06022900 0.00000000 0.00000000
5.27217700 0.17452100 0.00000000 0.00000000
2.91727600 -0.14095900 0.00000000 0.00000000
1.61422900 -0.13258600 0.00000000 0.00000000
0.89320800 -0.17255200 0.00000000 0.00000000
0.49346500 0.08094200 0.00000000 0.00000000
0.04426400 0.14009200 0.00000000 0.00000000
0.21284500 0.00000000 1.00000000 0.00000000
0.09761600 0.00000000 0.00000000 1.00000000

the row "14 3 0" below means 14 primitives s contracted into 3s. Then the first column below the line
collects the exponents, and the three following ones the contraction coefficients. If a function is uncontracted it
has coefficient 1 (and not 0).

I hope it helps
Sonia

carlosgim
Posts: 6
Joined: 18 Sep 2015, 05:49
First name(s): Carlos
Middle name(s): Ariel
Last name(s): Giménez
Affiliation: Institute of modeling and technological innovation
Country: Argentina

Re: Format for explicit contracted basis set

Post by carlosgim » 29 Sep 2015, 22:11

Dear sonco
sonco wrote: I didn't check the original reference, but the format looks totally wrong to me.
The precise format is specified somewhere in the manual (there where the INTGRL input is explained),
Yes, I check the manual, and I saw this example.

Code: Select all

INTGRL
Tetrahedrane, Td_symmetric geometry
4-31G** basis
Atomtypes=2 Generators=2 X Y Integrals=1.00D-15
Charge=6.0 Atoms=2 Blocks=3 1 1 1
C1 1.379495419 .0 0.975450565
C2 .0 1.379495419 -.975450565
 8 3
486.9669 .01772582
73.37109 .1234779
16.41346 .4338754
4.344984 .5615042
8.673525           -.1213837
2.096619           -.2273385
.6046513           1.185174
.1835578                      1.00000

so on...
I change my .mol taking into account this distribution of coefficients, as you suggest

Code: Select all

H  10    8    0
   346.477152     0.00456457     0.00000000     0.000000000     0.000000000    0.000000000    0.000000000     0.000000000    0.000000000
   119.83564      0.0361271      0.00000000     0.000000000     0.000000000    0.000000000    0.000000000     0.000000000    0.000000000
   50.2301342     0.139312       0.00000000     0.000000000     0.000000000    0.000000000    0.000000000     0.000000000    0.000000000
   22.8305181     0.0000000      1.00000000     0.000000000     0.000000000    0.000000000    0.000000000     0.000000000    0.000000000
   10.5504129     0.0000000      0.00000000     1.000000000     0.000000000    0.000000000    0.000000000     0.000000000    0.000000000
as you can see, the lines are too long and must be truncated.

How is the correct format for too long lines?


Thanks!

Best regards

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