From owner-chemistry@ccl.net Thu Apr 30 00:17:01 2015 From: "Shawkat Islam sislam|,|swin.edu.au" To: CCL Subject: CCL: How to insert basic set manually in GAMES? Message-Id: <-51330-150430001516-12041-Z5HGRyN20gd/um8OXYp0+w=server.ccl.net> X-Original-From: "Shawkat Islam" Date: Thu, 30 Apr 2015 00:15:14 -0400 Sent to CCL by: "Shawkat Islam" [sislam===swin.edu.au] Hi, I want to use two different basic sets for my molecule, one of which is not in the GAMES default basic set. How I can I insert that manually in the input files? Thanks From owner-chemistry@ccl.net Thu Apr 30 12:24:00 2015 From: "Safiya amersaf85_+_yahoo.com" To: CCL Subject: CCL: =?UTF-8?Q?=D8=B1=D8=AF:_CCL:_How_to_insert_b?= =?UTF-8?Q?asic_set_manually_in_GAMES=3F?= Message-Id: <-51331-150430092522-7177-Pw2N6q4E+lZQRme0ftyf7w]-[server.ccl.net> X-Original-From: Safiya Content-Type: multipart/alternative; boundary="--_com.android.email_32484097195261" Date: Thu, 30 Apr 2015 13:24:56 +0000 MIME-Version: 1.0 Sent to CCL by: Safiya [amersaf85%x%yahoo.com] ----_com.android.email_32484097195261 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: base64 TWF5IGJlIHVzaW5nIGdlbiBrZXl3b3JkIGFzIGluIEcwM1cgd2l0aCB3cml0dGluZyBjb2VmZmlj aWVudHMgYW5kIGV4cG9uZW50cyBvZiB0aGF0IGJhc2lzIHNldCBpbnNpZGUgaW5wdXQgZmlsZS4K ClNlbmQgYnkgU29ueSBYcGVyaWHihKLigI4g4oCPCgotLS0t4oCPIFNoYXdrYXQgSXNsYW0gc2lz bGFtfCx8c3dpbi5lZHUuYXUg2YPYqtioIC0tLS0KCj4KPlNlbnQgdG8gQ0NMIGJ5OiAiU2hhd2th dCAgSXNsYW0iIFtzaXNsYW09PT1zd2luLmVkdS5hdV0KPkhpLCBJIHdhbnQgdG8gdXNlIHR3byBk aWZmZXJlbnQgYmFzaWMgc2V0cyBmb3IgbXkgbW9sZWN1bGUsIG9uZSBvZiB3aGljaCBpcyAKPm5v dCBpbiB0aGUgR0FNRVMgZGVmYXVsdCBiYXNpYyBzZXQuIEhvdyBJIGNhbiBJIGluc2VydCB0aGF0 IG1hbnVhbGx5IGluIHRoZSAKPmlucHV0IGZpbGVzPwo+Cj5UaGFua3MKPgo+Cj4KPi09IFRoaXMg aXMgYXV0b21hdGljYWxseSBhZGRlZCB0byBlYWNoIG1lc3NhZ2UgYnkgdGhlIG1haWxpbmcgc2Ny aXB0ID0tCj5UbyByZWNvdmVyIHRoZSBlbWFpbCBhZGRyZXNzIG9mIHRoZSBhdXRob3Igb2YgdGhl IG1lc3NhZ2UsIHBsZWFzZSBjaGFuZ2UKPnRoZSBzdHJhbmdlIGNoYXJhY3RlcnMgb24gdGhlIHRv cCBsaW5lIHRvIHRoZSBAIHNpZ24uIFlvdSBjYW4gYWxzbwo+bG9vayB1cCB0aGUgWC1PcmlnaW5h bC1Gcm9tOiBsaW5lIGluIHRoZSBtYWlsIGhlYWRlci4KPgo+RS1tYWlsIHRvIHN1YnNjcmliZXJz OiBDSEVNSVNUUllAY2NsLm5ldCBvciB1c2U6Cj4gICAgICBodHRwOi8vd3d3LmNjbC5uZXQvY2dp LWJpbi9jY2wvc2VuZF9jY2xfbWVzc2FnZQo+Cj5FLW1haWwgdG8gYWRtaW5pc3RyYXRvcnM6IENI RU1JU1RSWS1SRVFVRVNUQGNjbC5uZXQgb3IgdXNlCj4gICAgICBodHRwOi8vd3d3LmNjbC5uZXQv Y2dpLWJpbi9jY2wvc2VuZF9jY2xfbWVzc2FnZQo+Cj5TdWJzY3JpYmUvVW5zdWJzY3JpYmU6IAo+ ICAgICAgaHR0cDovL3d3dy5jY2wubmV0L2NoZW1pc3RyeS9zdWJfdW5zdWIuc2h0bWwKPgo+QmVm b3JlIHBvc3RpbmcsIGNoZWNrIHdhaXQgdGltZSBhdDogaHR0cDovL3d3dy5jY2wubmV0Cj4KPkpv YjogaHR0cDovL3d3dy5jY2wubmV0L2pvYnMgCj5Db25mZXJlbmNlczogaHR0cDovL3NlcnZlci5j Y2wubmV0L2NoZW1pc3RyeS9hbm5vdW5jZW1lbnRzL2NvbmZlcmVuY2VzLwo+Cj5TZWFyY2ggTWVz c2FnZXM6IGh0dHA6Ly93d3cuY2NsLm5ldC9jaGVtaXN0cnkvc2VhcmNoY2NsL2luZGV4LnNodG1s Cj4KPklmIHlvdXIgbWFpbCBib3VuY2VzIGZyb20gQ0NMIHdpdGggNS43LjEgZXJyb3IsIGNoZWNr Ogo+ICAgICAgaHR0cDovL3d3dy5jY2wubmV0L3NwYW1tZXJzLnR4dAo+Cj5SVEZJOiBodHRwOi8v d3d3LmNjbC5uZXQvY2hlbWlzdHJ5L2Fib3V0Y2NsL2luc3RydWN0aW9ucy8KPgo+Cg== ----_com.android.email_32484097195261 Content-Type: text/html; 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Message-Id: <-51332-150430151843-2232-P7cz9bi6aJyZgsJGNef+sw[#]server.ccl.net> X-Original-From: Yingbin Ge Content-Type: multipart/alternative; boundary=001a1134a8b484366c0514f5f6f3 Date: Thu, 30 Apr 2015 12:18:38 -0700 MIME-Version: 1.0 Sent to CCL by: Yingbin Ge [yingbin.ge/./gmail.com] --001a1134a8b484366c0514f5f6f3 Content-Type: text/plain; charset=UTF-8 Shawkat, Here's an GAMESS example of using the MINI basis set for O, the SBKJC(d) basis for P and a user-provided basis set for H: O 8.0 0.0 0.0 0.0 MINI P 15.0 0.0 0.0 2.0 SBKJC D 1 1 0.45 1.0 H 1.0 0.0 1.4 1.09 S 3 1 0.65341 0.817238 2 2.89915 0.231208 3 19.2406 0.032828 S 1 1 0.17758 1.0 P 1 1 1.0 1.0 Sincerely, Yingbin --001a1134a8b484366c0514f5f6f3 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+PGRpdj48ZGl2PjxkaXY+U2hhd2thdCw8YnI+PGJyPjwvZGl2PkhlcmUm IzM5O3MgYW4gR0FNRVNTIGV4YW1wbGUgb2YgdXNpbmcgdGhlIE1JTkkgYmFzaXMgc2V0IGZvciBP LCB0aGUgU0JLSkMoZCkgYmFzaXMgZm9yIFAgYW5kIGEgdXNlci1wcm92aWRlZCBiYXNpcyBzZXQg Zm9yIEg6PGJyPjxicj5PwqDCoMKgwqAgOC4wwqAgMC4wIDAuMCAwLjA8YnI+PC9kaXY+PGRpdj5N SU5JPGJyPjwvZGl2PjxkaXY+PGJyPlAgMTUuMMKgwqAgMC4wwqDCoCAwLjDCoMKgIDIuMDxicj7C oMKgIFNCS0pDPGJyPsKgwqAgRCAxPGJyPsKgwqDCoMKgIDEgMC40NSAxLjA8YnI+PGJyPkjCoMKg IDEuMMKgwqDCoMKgwqAgMC4wwqAgMS40wqDCoCAxLjA5PGJyPsKgIFPCoMKgwqAgMzxicj7CoMKg wqAgMcKgwqAgMC42NTM0McKgwqDCoMKgwqDCoMKgwqDCoCAwLjgxNzIzODxicj7CoMKgwqAgMsKg wqAgMi44OTkxNcKgwqDCoMKgwqDCoMKgwqDCoCAwLjIzMTIwODxicj7CoMKgwqAgM8KgIDE5LjI0 MDbCoMKgwqDCoMKgwqDCoMKgwqDCoCAwLjAzMjgyODxicj7CoCBTwqDCoMKgIDE8YnI+wqDCoMKg IDHCoMKgIDAuMTc3NTjCoMKgwqDCoMKgwqDCoMKgwqAgMS4wPGJyPsKgIFDCoMKgwqAgMTxicj7C oMKgwqAgMcKgwqAgMS4wwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqAgMS4wPGJyPjxicj48L2Rp dj5TaW5jZXJlbHksPGJyPjwvZGl2PllpbmdiaW48YnI+PC9kaXY+DQo= --001a1134a8b484366c0514f5f6f3-- From owner-chemistry@ccl.net Thu Apr 30 17:28:00 2015 From: "Yingbin Ge yingbin.ge : gmail.com" To: CCL Subject: CCL: How to insert basic set manually in GAMES? Message-Id: <-51333-150430151040-1834-E9OM7LeUwjWzo8ZqEhpuSg^^server.ccl.net> X-Original-From: Yingbin Ge Content-Type: multipart/alternative; boundary=001a1139ad700eddf70514f5d98a Date: Thu, 30 Apr 2015 12:10:24 -0700 MIME-Version: 1.0 Sent to CCL by: Yingbin Ge [yingbin.ge!=!gmail.com] --001a1139ad700eddf70514f5d98a Content-Type: text/plain; charset=UTF-8 Shawkat, If you meant GAMESS, many examples are provided under the GAMESS folder after its installation. For example, $CONTRL SCFTYP=RHF RUNTYP=ENERGY UNITS=BOHR ISPHER=1 $END $SYSTEM TIMLIM=1 $END $GUESS GUESS=HUCKEL $END $ELMOM IEMOM=3 IAMM=4 CUM=.TRUE. $END $ELFLDG IEFLD=2 $END $ELPOT IEPOT=1 $END $ELDENS IEDEN=1 $END $DATA Water...properties test...(10,5,2/4,1)/[5,3,2/2,1] basis Cnv 2 Oxygen 8.0 S 2 1 31.3166 0.243991 2 76.232 0.152763 S 3 1 290.785 0.904785 2 1424.0643 0.121603 3 4643.4485 0.029225 S 2 1 4.6037 0.264438 2 12.8607 0.458240 S 2 1 0.9311 1.051534 2 9.7044 -0.140314 S 1 1 0.2825 1.0 P 3 1 7.90403 0.124190 2 35.1832 0.019580 3 2.30512 0.394730 P 1 1 0.21373 1.0 P 1 1 0.71706 1.0 D 1 1 1.5 1.0 D 1 1 0.5 1.0 Hydrogen 1.0 0.0 1.428036 1.0957706 S 3 1 0.65341 0.817238 2 2.89915 0.231208 3 19.2406 0.032828 S 1 1 0.17758 1.0 P 1 1 1.0 1.0 $END Another example: $CONTRL SCFTYP=RHF RUNTYP=HESSIAN PP=SBKJC NZVAR=1 $END $SYSTEM TIMLIM=1 $END $GUESS GUESS=HUCKEL $END $ZMAT IZMAT(1)=1,1,2 $END $DATA diatomic phosphorous Dnh 4 PHOSPHORUS 15.0 0.0000000000 0.0000000000 0.9393077548 SBKJC D 1 1 0.45 1.0 $END https://bse.pnl.gov/bse/portal provides coefficients and exponents of many basis sets. Sincerely, Yingbin On Wed, Apr 29, 2015 at 9:15 PM, Shawkat Islam sislam|,|swin.edu.au < owner-chemistry a ccl.net> wrote: > > Sent to CCL by: "Shawkat Islam" [sislam===swin.edu.au] > Hi, I want to use two different basic sets for my molecule, one of which is > not in the GAMES default basic set. How I can I insert that manually in the > input files? > > Thanks> > > -- Yingbin Ge, Associate Professor Science Building 207A Department of Chemistry Central Washington University 400 E University Way Ellensburg, WA 98926 Office Phone: 509-963-2817 Email: yingbin a cwu.edu --001a1139ad700eddf70514f5d98a Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Shawkat,

If you meant GAMESS, many = examples are provided under the GAMESS folder after its installation. For e= xample,


=C2=A0$CONTRL SCFTYP=3DRHF RUNTYP=3DENERGY UNITS=3DBOHR = ISPHER=3D1 $END
=C2=A0$SYSTEM TIMLIM=3D1 $END
=C2=A0$GUESS=C2=A0 GUES= S=3DHUCKEL $END
=C2=A0$ELMOM=C2=A0 IEMOM=3D3 IAMM=3D4 CUM=3D.TRUE. $END<= br>=C2=A0$ELFLDG IEFLD=3D2 $END
=C2=A0$ELPOT=C2=A0 IEPOT=3D1 $END
=C2= =A0$ELDENS IEDEN=3D1 $END
=C2=A0$DATA
Water...properties test...(10,5= ,2/4,1)/[5,3,2/2,1] basis
Cnv=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2
=C2=A0<= br>Oxygen=C2=A0=C2=A0=C2=A0=C2=A0 8.0
=C2=A0 S=C2=A0=C2=A0=C2=A0 2
= =C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0 31.3166=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0 0.243991
=C2=A0=C2=A0=C2=A0 2=C2=A0=C2=A0 76.232= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.152763
= =C2=A0 S=C2=A0=C2=A0=C2=A0 3
=C2=A0=C2=A0=C2=A0 1=C2=A0 290.785=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.904785
=C2=A0=C2= =A0=C2=A0 2 1424.0643=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= 0.121603
=C2=A0=C2=A0=C2=A0 3 4643.4485=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 0.029225
=C2=A0 S=C2=A0=C2=A0=C2=A0 2
=C2=A0= =C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 4.6037=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0 0.264438
=C2=A0=C2=A0=C2=A0 2=C2=A0=C2=A0 12.8607=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.458240
=C2=A0 S=C2= =A0=C2=A0=C2=A0 2
=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 0.9311=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1.051534
=C2=A0=C2=A0=C2= =A0 2=C2=A0=C2=A0=C2=A0 9.7044=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0 -0.140314
=C2=A0 S=C2=A0=C2=A0=C2=A0 1
=C2=A0=C2=A0=C2=A0 1=C2=A0= =C2=A0=C2=A0 0.2825=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1= .0
=C2=A0 P=C2=A0=C2=A0=C2=A0 3
=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2= =A0 7.90403=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.124190
=C2= =A0=C2=A0=C2=A0 2=C2=A0=C2=A0 35.1832=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0 0.019580
=C2=A0=C2=A0=C2=A0 3=C2=A0=C2=A0=C2=A0 2.305= 12=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.394730
=C2=A0 P=C2= =A0=C2=A0=C2=A0 1
=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 0.21373=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1.0
=C2=A0 P=C2=A0=C2=A0=C2= =A0 1
=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 0.71706=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1.0
=C2=A0 D=C2=A0=C2=A0=C2=A0 1
=C2= =A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 1.5=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1.0
=C2=A0 D=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 0.5=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1.0
=C2=A0
Hydrogen=C2=A0= =C2=A0 1.0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.0=C2=A0 1.428036=C2=A0=C2=A0 1.0= 957706
=C2=A0 S=C2=A0=C2=A0=C2=A0 3
=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0 = 0.65341=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.817238
= =C2=A0=C2=A0=C2=A0 2=C2=A0=C2=A0 2.89915=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0 0.231208
=C2=A0=C2=A0=C2=A0 3=C2=A0 19.2406=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.032828
=C2=A0 S= =C2=A0=C2=A0=C2=A0 1
=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0 0.17758=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1.0
=C2=A0 P=C2=A0=C2=A0= =C2=A0 1
=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0 1.0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1.0
=C2=A0
=C2=A0= $END

Another example:

=C2=A0$CONTRL SCF= TYP=3DRHF RUNTYP=3DHESSIAN PP=3DSBKJC NZVAR=3D1 $END
=C2=A0$SYSTEM TIMLI= M=3D1 $END
=C2=A0$GUESS=C2=A0 GUESS=3DHUCKEL $END
=C2=A0$ZMAT=C2=A0= =C2=A0 IZMAT(1)=3D1,1,2 $END
=C2=A0$DATA
diatomic phosphorous
Dnh = 4

PHOSPHORUS 15.0=C2=A0=C2=A0 0.0000000000=C2=A0=C2=A0 0.0000000000= =C2=A0=C2=A0 0.9393077548
=C2=A0=C2=A0 SBKJC
=C2=A0=C2=A0 D 1
=C2= =A0=C2=A0=C2=A0=C2=A0 1 0.45 1.0

=C2=A0$END

https://bse.pnl.gov/bse/portal pro= vides coefficients and exponents of many basis sets.

Sinc= erely,
Yingbin
<= br>

On Wed, Apr 29, 2015 at 9:15 PM, Shaw= kat Islam sislam|,|swin.edu.au <o= wner-chemistry a ccl.net> wrote:

Sent to CCL by: "Shawkat=C2=A0 Islam" [sislam=3D=3D=3Dswin.edu.au]
Hi, I want to use two different basic sets for my molecule, one of which is=
not in the GAMES default basic set. How I can I insert that manually in the=
input files?

Thanks



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--
Yingbin Ge, Associate Professor
Science Building 207A
Department of Chemistry
Central Washington University
400 E University Way
Ellensburg, WA 98926
Office Phone: 509-963-2817
--001a1139ad700eddf70514f5d98a-- From owner-chemistry@ccl.net Thu Apr 30 18:03:00 2015 From: "Thomas Exner thomas.exner/a\uni-konstanz.de" To: CCL Subject: CCL: Bursary deadline, May 15, 2015: Drug Discovery Workshops Milan Message-Id: <-51334-150430155534-30322-UGDCcJVilowrepIFmAWPkQ---server.ccl.net> X-Original-From: Thomas Exner Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 30 Apr 2015 21:55:21 +0200 MIME-Version: 1.0 Sent to CCL by: Thomas Exner [thomas.exner _ uni-konstanz.de] Douglas Connect (http://www.douglasconnect.com/) is happy to announce the eCheminfo Drug Discovery Euro workshops taking place at the University of Milan, Italy, July 20-24, 2015. It is organized in collaboration with the Department of Pharmaceutical Sciencies, University of Milan (http://eng.disfarm.unimi.it/ecm/home) and will focus on a case study in the field of anti-malarial research, which is part of the expanded crowd-sourcing community effort Scientists Against Malaria (http://scientistsagainstmalaria.net/). Barry Hardy (Douglas Connect) will be joined by Alessandro Contini (Univ. Milan), Alessandro Pedretti (Univ. Milan), Andrea Cristiani (University of Padua), Thomas Exner (Douglas Connect) and other experts in covering different aspects of the rational drug design process and leading group work and discussions. The activities will be hands-on using a variety of methods and software including tools from structural biology, virtual screening, docking, QSARs, and molecular simulations to molecular libraries for drug design purposes. The participants will combine these tools into workflows and apply them on data out of recent investigations from the above mentioned initiative with the potential for follow-up simulations and testing in the lab of promising ideas and predictions. The full program is available at http://www.echeminfo.com/events/drug-discovery-euro-2015/program. A second related workshop will be held at the University of Toronto, Canada, August 24-28, 2015 in collaboration with the Centre for Collaborative Drug Research (CCDR, http://www.collaborativedrugresearch.ca/). Additional information and updates can be obtained from http://www.echeminfo.com/events/drug-discovery-canada-2015. Bursary Award are available to support the registration costs of a selection of academic participants. To apply please visit http://www.echeminfo.com/bursary-awards. Please note that the deadline May 15th for such awards is approaching soon. You can register and pay at http://events.douglasconnect.com. For further information and questions on these and other eChemInfo workshops, please visit http://www.echeminfo.com/events or contact us. Rob Reedijk Thomas Exner eCheminfo Community Manager Douglas Connect -- ________________________________________________________________________________ PD Dr. Thomas E. Exner Theoretische Pharmazeutische Chemie & Biophysik Lehrstuhl Pharmazeutische Chemie Pharmazeutisches Institut Eberhard Karls Universität Tübingen Auf der Morgenstelle 8 (Haus B) 72076 Tübingen Germany Tel.: +49-(0)7071-2976969 Mobil: +49-(0)171-3807485 Fax: +49-(0)7071-295637 E-Mail: Thomas.Exner[at]uni-tuebingen.de Fachbereich Chemie und Zukunftskolleg Universität Konstanz 78457 Konstanz Germany Tel.: +49-(0)7531-882015 Fax: +49-(0)7531-883587 E-Mail: Thomas.Exner[at]uni-konstanz.de ________________________________________________________________________________ From owner-chemistry@ccl.net Thu Apr 30 18:38:00 2015 From: "Thomas Exner thomas.exner _ uni-konstanz.de" To: CCL Subject: CCL: Bursary deadline, May 15, 2015: Drug Discovery Workshops Canada Message-Id: <-51335-150430155847-31461-g+3iEiTj97mLdIi6YyzI3Q],[server.ccl.net> X-Original-From: Thomas Exner Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 30 Apr 2015 21:58:40 +0200 MIME-Version: 1.0 Sent to CCL by: Thomas Exner [thomas.exner.:.uni-konstanz.de] Douglas Connect (http://www.douglasconnect.com/) is happy to announce the eCheminfo Drug Discovery Canada workshops taking place at the University of Toronto, August 24-28, 2015. We are excited that the Centre for Collaborative Drug Research (CCDR, http://www.collaborativedrugresearch.ca/) will be partnering with us by supporting the workshop. It will focus on a case study in the field of anti-malarial research, which is part of the expanded crowd-sourcing community effort Scientists Against Malaria (http://scientistsagainstmalaria.net/). Barry Hardy (Douglas Connect) will be joined by Alessandro Contini (Univ. Milan), Juergen Bosch (Johns Hopkins), Ray Hui (Structural Genomics Consortium), Thomas Exner (Douglas Connect) and other experts in covering different aspects of the rational drug design process and leading group work and discussions. The activities will be hands-on using a variety of methods and software including tools from structural biology, virtual screening, docking, QSARs, and molecular simulations to molecular libraries for drug design purposes. The participants will combine these tools into workflows and apply them on data out of recent investigations from the above mentioned initiative with the potential for follow-up simulations and testing in the lab of promising ideas and predictions. We expect to finalize the list of presenters for Toronto in the coming days. Additional information and updates can be obtained from http://www.echeminfo.com/events/drug-discovery-canada-2015. A second related workshop will be held earlier at the University of Milano, Italy, July 20-24, 2015 (http://www.echeminfo.com/events/drug-discovery-euro-2015) in collaboration with Department of Pharmaceutical Sciencies, University of Milan (http://eng.disfarm.unimi.it/ecm/home). Bursary Award are available to support the registration costs of a selection of academic participants. To apply please visit http://www.echeminfo.com/bursary-awards. Please note that the deadline May 15th for such awards is approaching soon. You can register and pay at http://events.douglasconnect.com/workshops For further information and questions on these and other eChemInfo workshops, please visit http://www.echeminfo.com/events or contact us. Rob Reedijk Thomas Exner eCheminfo Community Manager Douglas Connect -- ________________________________________________________________________________ PD Dr. Thomas E. Exner Theoretische Pharmazeutische Chemie & Biophysik Lehrstuhl Pharmazeutische Chemie Pharmazeutisches Institut Eberhard Karls Universität Tübingen Auf der Morgenstelle 8 (Haus B) 72076 Tübingen Germany Tel.: +49-(0)7071-2976969 Mobil: +49-(0)171-3807485 Fax: +49-(0)7071-295637 E-Mail: Thomas.Exner[at]uni-tuebingen.de Fachbereich Chemie und Zukunftskolleg Universität Konstanz 78457 Konstanz Germany Tel.: +49-(0)7531-882015 Fax: +49-(0)7531-883587 E-Mail: Thomas.Exner[at]uni-konstanz.de ________________________________________________________________________________