From owner-chemistry@ccl.net Mon May 24 17:41:00 2021 From: "akef afaneh akef_afnh],[yahoo.com" To: CCL Subject: CCL:G: Basis set: where are 2px, 2py, 2pz Message-Id: <-54343-210524173413-8677-9D/I3oFj3niYCMV93Z1Luw * server.ccl.net> X-Original-From: akef afaneh Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-9922B7F3-8DD3-4F89-BC94-E9AA49B36A43 Date: Tue, 25 May 2021 00:33:56 +0300 Mime-Version: 1.0 (1.0) Sent to CCL by: akef afaneh [akef_afnh^yahoo.com] --Apple-Mail-9922B7F3-8DD3-4F89-BC94-E9AA49B36A43 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable You can calculate the GPFs as the following: H: 2 atoms * 4 =3D 8 GPFs O: 1s orbital is represented by 6 GPFs 2s and the three 2p orbitals have same exponent but different coeffici= ents (1st column, exponents, and 2nd and 3rd columns are the coefficients): 3= * 4 (s + 3p) =3D 12 GPFs and 1 * 4 (also s + 3p) =3D 4 GPFs The total is: 8+6+12+4 =3D 30 GPFs I hope this will assist you. Good luck Akef Sent from my iPhone > On 20 May 2021, at 4:03 PM, Frank Jensen frj/achem.au.dk wrote: >=20 > =EF=BB=BF > the 6-31G shares s- and p-exponents, and are listed together as =E2=80=9CS= P=E2=80=9D, and P implicitly always includes px,py,pz > when including d-functions, there is the choice of either 6 dxx,dxy,dyy,dx= z,dyx,dzz or 5 d-2,d-1,d0,d1,d2, and 6-31G emplyes the 6d version, while alm= ost all others use the 5d option. > =20 > Frank > =20 > Frank Jensen > Assoc. Prof. > Dept. of Chemistry > Aarhus University > https://tildeweb.au.dk/au23758/ > =20 > From: owner-chemistry+frj=3D=3Dchem.au.dk{=}ccl.net On Behalf Of Mehboob Alam mehboob.cu*gmail.com > Sent: 20. maj 2021 12:37 > To: Frank Jensen > Subject: CCL:G: Basis set: where are 2px, 2py, 2pz > =20 > Dear researchers, > =20 > This is about the basis set. We know that if we use 6-31G basis set for a H= 2O molecule then there would be 13 basis functions and 30 Gaussian Primitive= Functions (GPFs). These numbers are also printed in the output file from a q= uantum chemical software (say g16). However, if I download the basis set for= O- and H-atoms from EMSL I'm unable to identify the 30 GPFs. I could count o= nly 22. It seems for 2p orbital (there is no GPFs separately for 2px, 2py, a= nd 2pz) Am I missing something? It would be great if someone could explain i= t. > =20 > Here is the basis function from EMSL > =20 > H 0 > S 3 1.00 > 0.1873113696D+02 0.3349460434D-01 > 0.2825394365D+01 0.2347269535D+00 > 0.6401216923D+00 0.8137573261D+00 > S 1 1.00 > 0.1612777588D+00 1.0000000 > **** > O 0 > S 6 1.00 > 0.5484671660D+04 0.1831074430D-02 > 0.8252349460D+03 0.1395017220D-01 > 0.1880469580D+03 0.6844507810D-01 > 0.5296450000D+02 0.2327143360D+00 > 0.1689757040D+02 0.4701928980D+00 > 0.5799635340D+01 0.3585208530D+00 > SP 3 1.00 > 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 > 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 > 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 > SP 1 1.00 > 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 >=20 > Best Regards, > Mehboob --Apple-Mail-9922B7F3-8DD3-4F89-BC94-E9AA49B36A43 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
You can calc= ulate the GPFs as the following:
H: 2 at= oms * 4 =3D 8 GPFs
O: 1s orbital is repr= esented by 6 GPFs
      2= s and the three 2p orbitals have same exponent but different coefficients (1= st column, exponents, and 2nd and 3rd columns are the coefficients): 3 * 4 (= s + 3p) =3D 12 GPFs  and 1 * 4 (also s + 3p) =3D 4 GPFs
The total is: 8+6+12+4 =3D 30 GPFs

I hope this will as= sist you.

Good luck
Akef

Sent from my i= Phone

On 20 May 2021, at= 4:03 PM, Frank Jensen frj/achem.au.dk <owner-chemistry{=}ccl.net> wrote= :

=EF=BB= =BF

the 6-31G shares s- and p-exponents, and are listed together as =E2=80=9C= SP=E2=80=9D, and P implicitly always includes px,py,pz

=

when including d-functions, there is the choice of either 6 dxx,dxy,dyy,d= xz,dyx,dzz or 5 d-2,d-1,d0,d1,d2, and 6-31G emplyes the 6d version, while almost all others use the 5d option.

 

Frank

 

Frank Jensen<= /span>

Assoc. Prof.<= /span>

Dept. of Chemistry<= /o:p>

Aarhus University

=

https://tildew= eb.au.dk/au23758/

 <= /o:p>

From: own= er-chemistry+frj=3D=3Dchem.au.dk{=}ccl.net <owner-chemistry+frj=3D=3Dchem.a= u.dk{=}ccl.net> On Behalf Of Mehboob Alam mehboob.cu*gmail.com
Sent: 20. maj 2021 12:37
To: Frank Jensen <frj{=}chem.au.dk>
Subject: CCL:G: Basis set: where are 2px, 2py, 2pz<= /p>

 

Dear researchers,

 

This is about the basis set. We know that if we use 6= -31G basis set for a H2O molecule then there would be 13 basis functions and= 30 Gaussian Primitive Functions (GPFs). These numbers are also printed= in the output file from a quantum chemical software (say g16). However, if I download the basis set for O- and H-atoms= from EMSL I'm unable to identify the 30 GPFs. I could count only 22. It see= ms for 2p orbital (there is no GPFs separately for 2px, 2py, and 2pz) Am I m= issing something? It would be great if someone could explain it.

 

Here is the basis function from EMSL

 

H =
    0
S    3   1.00
      0.1873113696D+02   =
;    0.3349460434D-01
      0.2825394365D+01   =
;    0.2347269535D+00
      0.6401216923D+00   =
;    0.8137573261D+00
S    1   1.00
      0.1612777588D+00   =
;    1.0000000
****
O     0
S    6   1.00
      0.5484671660D+04   =
;    0.1831074430D-02
      0.8252349460D+03   =
;    0.1395017220D-01
      0.1880469580D+03   =
;    0.6844507810D-01
      0.5296450000D+02   =
;    0.2327143360D+00
      0.1689757040D+02   &nbs=
p;   0.4701928980D+00
      0.5799635340D+01   =
;    0.3585208530D+00
SP   3   1.00
      0.1553961625D+02   =
;   -0.1107775495D+00       0.708742=
6823D-01
      0.3599933586D+01   =
;   -0.1480262627D+00       0.339752=
8391D+00
      0.1013761750D+01   =
;    0.1130767015D+01       0.7=
271585773D+00
SP   1   1.00
      0.2700058226D+00   =
;    0.1000000000D+01       0.1=
000000000D+01


Best Regards,

Mehboob

= --Apple-Mail-9922B7F3-8DD3-4F89-BC94-E9AA49B36A43--