From owner-chemistry@ccl.net Thu May 20 03:06:01 2021 From: "Rzepa, Henry S h.rzepa+*+imperial.ac.uk" To: CCL Subject: CCL: M1 port/fortran Message-Id: <-54334-210520030424-25160-kRDTSflb4EVQ/MGSGUOghA]_[server.ccl.net> X-Original-From: "Rzepa, Henry S" Content-ID: <4AA6B067DE05364EB1CA13EB567BA9C3]_[eurprd06.prod.outlook.com> Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Thu, 20 May 2021 07:04:14 +0000 MIME-Version: 1.0 Sent to CCL by: "Rzepa, Henry S" [h.rzepa(~)imperial.ac.uk] The site http://hpc.sourceforge.net notes that the gfortran compiler is now available for eg MacOS Big Sur and M1 Apple Silicon: http://prdownloads.sourceforge.net/hpc/gfortran-m1-bin.tar.gz?download I too am interested in whether that provides executables that are stable and perform well. Henry Rzepa > On 19 May 2021, at 17:16, Joe Leonard jleonard42]-[gmail.com wrote: > > Folks, have any groups been successful getting Fortran codes (new or old) ported to the new chipset? If so, which compiler did they use and how did they handle any numerical instability they encountered? We are just starting into this (NAG compiler) but are seeing instability. I was told there was a legacy compiler switch, and recall old Fortran code assumed variables started at 0 (hence a -static flag back then)… Are there other pertinent switches that have been found? > > Thanks in advance! > > Joe Leonard > > — > For way too many people, freedom’s just another word for “I should be able to do whatever I want irrespective of how it affects others and not face consequences in any way.” > From owner-chemistry@ccl.net Thu May 20 06:39:00 2021 From: "Mehboob Alam mehboob.cu*gmail.com" To: CCL Subject: CCL:G: Basis set: where are 2px, 2py, 2pz Message-Id: <-54335-210520063723-22253-kjJKlInnLsz39nQr1JHhWg[A]server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary="000000000000bbe50005c2c08633" Date: Thu, 20 May 2021 12:36:37 +0200 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu^-^gmail.com] --000000000000bbe50005c2c08633 Content-Type: text/plain; charset="UTF-8" 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 seems for 2p orbital (there is no GPFs separately for 2px, 2py, and 2pz) Am I missing 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 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 Best Regards, Mehboob --000000000000bbe50005c2c08633 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Dear researchers,

This= is about the basis set. We know that if we use 6-31G basis set for a H2O m= olecule then there would be 13 basis functions and 30 Gaussian Primitive Fu= nctions (GPFs). These=C2=A0numbers are also printed in the output file from= a quantum chemical software (say g16). However, if I download the basis se= t for O- and H-atoms from EMSL I'm unable to identify the 30 GPFs. I co= uld count only 22. It seems for 2p orbital (there is no GPFs separately for= 2px, 2py, and 2pz) Am I missing something? It would be great if someone co= uld explain it.

Here is the basis function from EM= SL

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=

<= div dir=3D"ltr">

Best Regards,

Mehboob

--000000000000bbe50005c2c08633-- From owner-chemistry@ccl.net Thu May 20 07:14:00 2021 From: "Frank Jensen frj/a\chem.au.dk" To: CCL Subject: CCL: Basis set: where are 2px, 2py, 2pz Message-Id: <-54336-210520065132-29756-EOhzIwaPbd+YgeBPd5zwhQ_+_server.ccl.net> X-Original-From: Frank Jensen Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_AM8PR01MB8028C6E0848FBB14D94E0C5E9C2A9AM8PR01MB8028eurp_" Date: Thu, 20 May 2021 10:51:22 +0000 MIME-Version: 1.0 Sent to CCL by: Frank Jensen [frj*chem.au.dk] --_000_AM8PR01MB8028C6E0848FBB14D94E0C5E9C2A9AM8PR01MB8028eurp_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 dGhlIDYtMzFHIHNoYXJlcyBzLSBhbmQgcC1leHBvbmVudHMsIGFuZCBhcmUgbGlzdGVkIHRvZ2V0 aGVyIGFzIOKAnFNQ4oCdLCBhbmQgUCBpbXBsaWNpdGx5IGFsd2F5cyBpbmNsdWRlcyBweCxweSxw eg0Kd2hlbiBpbmNsdWRpbmcgZC1mdW5jdGlvbnMsIHRoZXJlIGlzIHRoZSBjaG9pY2Ugb2YgZWl0 aGVyIDYgZHh4LGR4eSxkeXksZHh6LGR5eCxkenogb3IgNSBkLTIsZC0xLGQwLGQxLGQyLCBhbmQg 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Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7IDAuMTAwMDAwMDAwMEQrMDEmbmJz cDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsgMC4xMDAwMDAwMDAwRCswMTwvc3Bhbj48 c3BhbiBzdHlsZT0iZm9udC1mYW1pbHk6JnF1b3Q7TW9uYWNvJnF1b3Q7LHNlcmlmO2NvbG9yOiMy MTI1MjkiPjxvOnA+PC9vOnA+PC9zcGFuPjwvcHJlPg0KPC9kaXY+DQo8ZGl2Pg0KPHAgY2xhc3M9 Ik1zb05vcm1hbCI+PGJyIGNsZWFyPSJhbGwiPg0KPG86cD48L286cD48L3A+DQo8ZGl2Pg0KPGRp dj4NCjxkaXY+DQo8ZGl2Pg0KPGRpdj4NCjxkaXY+DQo8ZGl2Pg0KPGRpdj4NCjxkaXY+DQo8cCBj bGFzcz0iTXNvTm9ybWFsIj5CZXN0IFJlZ2FyZHMsPG86cD48L286cD48L3A+DQo8L2Rpdj4NCjxk aXY+DQo8cCBjbGFzcz0iTXNvTm9ybWFsIj5NZWhib29iPG86cD48L286cD48L3A+DQo8L2Rpdj4N CjwvZGl2Pg0KPC9kaXY+DQo8L2Rpdj4NCjwvZGl2Pg0KPC9kaXY+DQo8L2Rpdj4NCjwvZGl2Pg0K PC9kaXY+DQo8L2Rpdj4NCjwvZGl2Pg0KPC9kaXY+DQo8L2Rpdj4NCjwvYm9keT4NCjwvaHRtbD4N Cg== --_000_AM8PR01MB8028C6E0848FBB14D94E0C5E9C2A9AM8PR01MB8028eurp_-- From owner-chemistry@ccl.net Thu May 20 08:49:00 2021 From: "Igors Mihailovs igorsm(~)cfi.lu.lv" To: CCL Subject: CCL:G: Basis set: where are 2px, 2py, 2pz Message-Id: <-54337-210520084536-13508-DrGl5moX3b44CmNKO4eJyw/./server.ccl.net> X-Original-From: Igors Mihailovs Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary="----IRUZ8BLXFQAHC52YH7GB1OMSJFSJ6M" Date: Thu, 20 May 2021 15:45:26 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm,,cfi.lu.lv] ------IRUZ8BLXFQAHC52YH7GB1OMSJFSJ6M Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Mehboob, It's because there is no point in writing down the same exponents once aga= in=2E The definition of basis set usually includes just the exponents and c= ontraction coefficients, which are the same for pc, py and pz (and analogou= sly for d functions), which only have the angular part different=2E Best regards, Igors Mihailovs On 20 May 2021 13:36:37 EEST, "Mehboob Alam mehboob=2Ecu*gmail=2Ecom" wrote: >Dear researchers, > >This is about the basis set=2E 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)=2E These numbers are also printed in the >output >file from a quantum chemical software (say g16)=2E However, if I download >the >basis set for O- and H-atoms from EMSL I'm unable to identify the 30 >GPFs=2E >I could count only 22=2E It seems for 2p orbital (there is no GPFs >separately >for 2px, 2py, and 2pz) Am I missing something? It would be great if >someone >could explain it=2E > >Here is the basis function from EMSL > >H 0 >S 3 1=2E00 > 0=2E1873113696D+02 0=2E3349460434D-01 > 0=2E2825394365D+01 0=2E2347269535D+00 > 0=2E6401216923D+00 0=2E8137573261D+00 >S 1 1=2E00 > 0=2E1612777588D+00 1=2E0000000 >**** >O 0 >S 6 1=2E00 > 0=2E5484671660D+04 0=2E1831074430D-02 > 0=2E8252349460D+03 0=2E1395017220D-01 > 0=2E1880469580D+03 0=2E6844507810D-01 > 0=2E5296450000D+02 0=2E2327143360D+00 > 0=2E1689757040D+02 0=2E4701928980D+00 > 0=2E5799635340D+01 0=2E3585208530D+00 >SP 3 1=2E00 > 0=2E1553961625D+02 -0=2E1107775495D+00 0=2E7087426823D-0= 1 > 0=2E3599933586D+01 -0=2E1480262627D+00 0=2E3397528391D+0= 0 > 0=2E1013761750D+01 0=2E1130767015D+01 0=2E7271585773D+0= 0 >SP 1 1=2E00 > 0=2E2700058226D+00 0=2E1000000000D+01 0=2E1000000000D+0= 1 > > >Best Regards, >Mehboob --=20 Sent from my Android device with K-9 Mail=2E Please excuse my brevity=2E ------IRUZ8BLXFQAHC52YH7GB1OMSJFSJ6M Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Mehboob,

It's because there is no poin= t in writing down the same exponents once again=2E The definition of basis = set usually includes just the exponents and contraction coefficients, which= are the same for pc, py and pz (and analogously for d functions), which on= ly have the angular part different=2E

Best regards,
Igors Mihailo= vs

On 20 May 2021 13:36:37 EEST, "Meh= boob Alam mehboob=2Ecu*gmail=2Ecom" <owner-chemistry|-|ccl=2Enet> wrote= :

Dear researchers,

Thi= s is about the basis set=2E We know that if we use 6-31G basis set for a H2= O molecule then there would be 13 basis functions and 30 Gaussian Primitive= Functions (GPFs)=2E These numbers are also printed in the output file= from a quantum chemical software (say g16)=2E However, if I download the b= asis set for O- and H-atoms from EMSL I'm unable to identify the 30 GPFs=2E= I could count only 22=2E It seems for 2p orbital (there is no GPFs separat= ely for 2px, 2py, and 2pz) Am I missing something? It would be great if som= eone could explain it=2E

Here is the basis functio= n from EMSL
H     0
S    3   1=2E00
      0=2E1873113696D+02       0=2E3349460434D-01
      0=2E2825394365D+01       0=2E2347269535D+00
      0=2E6401216923D+00       0=2E8137573261D+00
S    1   1=2E00
      0=2E1612777588D+00       1=2E0000000
****
O     0
S    6   1=2E00
      0=2E5484671660D+04       0=2E1831074430D-02
      0=2E8252349460D+03       0=2E1395017220D-01
      0=2E1880469580D+03       0=2E6844507810D-01
      0=2E5296450000D+02       0=2E2327143360D+00
      0=2E1689757040D+02       0=2E4701928980D+00
      0=2E5799635340D+01       0=2E3585208530D+00
SP   3   1=2E00
      0=2E1553961625D+02      -0=2E1107775495D+00       0=2E7087426823D-01
      0=2E3599933586D+01      -0=2E1480262627D+00       0=2E3397528391D+00
      0=2E1013761750D+01       0=2E1130767015D+01       0=2E7271585773D+00
SP   1   1=2E00
      0=2E2700058226D+00       0=2E1000000000D+01       0=2E1000000000D+01=
<= div dir=3D"ltr">
Best Regards,
Mehboob

--
Sent from my Android device with K-9 Mail=2E= Please excuse my brevity=2E ------IRUZ8BLXFQAHC52YH7GB1OMSJFSJ6M-- From owner-chemistry@ccl.net Thu May 20 09:23:00 2021 From: "Massimo Ottonelli Massimo.Ottonelli,+,unige.it" To: CCL Subject: CCL:G: Basis set: where are 2px, 2py, 2pz Message-Id: <-54338-210520083616-7715-EYzDy1PlYpuGoNN37fB/BA:-:server.ccl.net> X-Original-From: Massimo Ottonelli Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes Date: Thu, 20 May 2021 14:36:05 +0200 MIME-Version: 1.0 Sent to CCL by: Massimo Ottonelli [Massimo.Ottonelli-$-unige.it] Yes, the 2p orbitals have the same coefficients in the contraction they are different in the a,b,c exponential coefficients for the x,y,z coordinates of the GTO. The standard notation is: X (atom) Y (Shell, S, SP, ...) n° (numer of functions) k (scale factors) exponential coefficients contraction coefficients [contraction coefficients] ... If the shell is S only one set of contraction coefficients If the shell is SP two set of contraction coefficients one for S orbital and one for the three equivalent P orbitals (exponentials coefficients are the same). So for O 6-31G basis set the valence one 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 means that the 2s orbitals is a combination of two functions (one with 3 GTO and the other with 1 GTO, their contraction coefficients are > from the second column). For the 3 equivalent 2p(x,y,z) orbitals only one set of coefficients is shown and are build similarly as 2s but with their contraction coefficients taken from the tirhd column. So complessively 4 GTO x 2 for H and 6 GTO + 4x4 GTO for O for a total of 30 GTO. "Mehboob Alam mehboob.cu*gmail.com" ha scritto: > 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 seems for 2p orbital (there is no GPFs separately > for 2px, 2py, and 2pz) Am I missing 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 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 > > > Best Regards, > Mehboob -- ====================================================== Dr. Massimo Ottonelli, PhD in Chimica Teorica Address: Universita' degli studi di Genova via Dodecaneso, 31 I-16146 Genova Dipartimento di Chimica e Chimica Industriale Laboratorio di Chimica Teorica e Quantistica E-mail:massimo.ottonelli=-=unige.it Tel: +39-010-3536105 ====================================================== From owner-chemistry@ccl.net Thu May 20 09:58:00 2021 From: "Igors Mihailovs igorsm a cfi.lu.lv" To: CCL Subject: CCL:G: Basis set: where are 2px, 2py, 2pz Message-Id: <-54339-210520085416-20563-jpVsDFoEqVWVRTjUlix62w:server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: lv-LV Content-Type: multipart/alternative; boundary="------------D230179A4859AB895317C636" Date: Thu, 20 May 2021 15:54:07 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm:+:cfi.lu.lv] This is a multi-part message in MIME format. --------------D230179A4859AB895317C636 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear Mehboob, It's because there is no point in writing down the same exponents once again. The definition of basis set usually includes just the exponents and contraction coefficients, which are the same for pc, py and pz (and analogously for d functions), which only have the angular part different. Best regards, Igors Mihailovs On 20 May 2021 13:36:37 EEST, "Mehboob Alam mehboob.cu*gmail.com" wrote: 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 seems for 2p orbital (there is no GPFs separately for 2px, 2py, and 2pz) Am I missing 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 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 Best Regards, Mehboob -- Sent from my Android device with K-9 Mail. Please excuse my brevity. --------------D230179A4859AB895317C636 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Dear Mehboob,

It's because there is no point in writing down the same exponents once again. The definition of basis set usually includes just the exponents and contraction coefficients, which are the same for pc, py and pz (and analogously for d functions), which only have the angular part different.

Best regards,
Igors Mihailovs

On 20 May 2021 13:36:37 EEST, "Mehboob Alam mehboob.cu*gmail.com" <owner-chemistry=-=ccl.net> wrote:

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 seems for 2p orbital (there is no GPFs separately for 2px, 2py, and 2pz) Am I missing 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       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
Best Regards,

Mehboob

--
Sent from my Android device with K-9 Mail. Please excuse my brevity.

--------------D230179A4859AB895317C636--