From owner-chemistry@ccl.net Tue May 26 03:22:01 2015 From: "Mariusz Radon mariusz.radon- -gmail.com" To: CCL Subject: CCL:G: Basis Sets IGLO-II and IGLO-III Message-Id: <-51398-150526032110-26996-F7JWvtaVvBygSrJ0Tcblwg-,-server.ccl.net> X-Original-From: Mariusz Radon Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 26 May 2015 09:21:02 +0200 MIME-Version: 1.0 Sent to CCL by: Mariusz Radon [mariusz.radon]|[gmail.com] On 05/25/2015 09:52 PM, Safiya Ess Amer amersaf85-.-yahoo.com wrote: > Sent to CCL by: "Safiya Ess Amer" [amersaf85[#]yahoo.com] > Hi all > When I use Basis Sets IGLO-II and IGLO-III with GFprint keyword in G03W, I > do not get same coefficients as one in EMLS web site. why? > Dear Safiya: You can check that the ratios of the corresponding contraction coefficients (e.g., C2/C1) are the same for both basis sets, meaning that the S function of the first basis is proportional to the S function of the second basis. Hence, the contracted S function is equivalent in both basis sets (the only difference is in its different normalization, but this is immaterial) and you should obtain identical results with these two basis sets. Regards, Mariusz > IGLO-II basis set for H atom, from EMLS web site: > > **** > H 0 > S 3 1.00 > 33.6444000 0.61200000E-02 > 5.0579600 0.45750000E-01 > 1.1468000 0.20572000 > S 1 1.00 > 0.32114400 1.0000000 > S 1 1.00 > 0.10130900 1.0000000 > P 1 1.00 > 0.6500000 1.0000000 > **** > >> from output of Gaussian: (I did not copy all coefficients from output, only > for first S shell) > > 0.3364440000D+02 0.2537397018D-01 > 0.5057960000D+01 0.1896828653D+00 > 0.1146800000D+01 0.8529302525D+00 > > > Safiya Amer > Graduate Student > amersaf85||yahoo.com> > -- Dr Mariusz Radon, Ph.D. Coordination Chemistry Group Faculty of Chemistry Jagiellonian University ul. Ingardena 3, 30-060 Krakow, Poland http://www2.chemia.uj.edu.pl/~mradon From owner-chemistry@ccl.net Tue May 26 07:13:00 2015 From: "Siti Nur Afifi Ahmad snaa11_che088~!~student.usm.my" To: CCL Subject: CCL: qchem,cdft-ci Message-Id: <-51399-150525223613-10244-uZraF/Q89COm9qfKgTejMQ#%#server.ccl.net> X-Original-From: "Siti Nur Afifi Ahmad" Date: Mon, 25 May 2015 22:36:11 -0400 Sent to CCL by: "Siti Nur Afifi Ahmad" [snaa11_che088-*-student.usm.my] hi, How to get the right input for cdft or cdftci? Here is what I actually want to do. The system is a spin frustrated 2D triangular lattice system. I have successfully calculated the energy for 3 fragments with AFM coupling using G09. The energy for AFM configuration is lower than the high spin case. Each fragment has an unpaired electron. Two fragments have spin up and the third fragment has a spin down. The total spin of the system should be (+1/2 - 1/2 +1/2) = 1/2. The spin in each fragment is not localized at a particular atom but is distributed throughout the entire fragment (the total spin density for each fragment is however close to 1 and -1 as expected). Unfortunately I failed to get the right spin configurations for 5 fragments/formula units using g09. Now, what I actually want to do is to implement cdft/cdftci into my calculations and would start with 3 formula units with spin configurations of . Thank you in advance and I really appreciate your help. Here is my input: $molecule 0 2 P 13.09814699 14.08723169 9.03364774 C 11.78816643 13.06425379 8.40526721 C 13.75098324 15.09940796 7.72521421 C 14.40812756 13.06425379 9.66202828 C 12.44531074 15.09940796 10.34208128 H 10.95056687 13.52808849 8.49162888 H 11.75294973 12.24587147 8.90717668 H 11.95244871 12.86664750 7.47986033 H 13.05601066 15.28938957 7.08960675 H 14.46480633 14.63239631 7.28473354 H 14.08310485 15.92160262 8.09053492 H 15.24572711 13.52808849 9.57566661 H 14.44334425 12.24587147 9.16011881 H 14.24384527 12.86664750 10.58743516 H 12.11318914 15.92160262 9.97676057 H 13.14028332 15.28938957 10.97768874 H 11.73148765 14.63239631 10.78256195 Pd 6.86764704 14.78743147 17.39081981 S 6.84815944 12.85870513 16.12957805 S 7.95163394 15.89605994 15.69227723 S 7.79243983 12.32993357 13.32137831 S 8.74726679 15.02589334 12.94774664 S 8.99180028 13.10491875 10.70487258 C 7.58921365 13.39275042 14.68979527 C 8.04594287 14.68195673 14.50587020 C 8.53197908 13.47090339 12.25432384 S 5.65602021 13.74316800 19.04401348 S 6.77409969 16.74900748 18.57570918 S 4.60326608 14.74149277 21.66702344 S 5.55753412 17.43224235 21.21823182 S 4.23466940 16.81292771 23.77583817 C 5.44891074 14.99393322 20.16093369 C 5.91386071 16.28885804 19.95857998 C 4.77630903 16.34477236 22.29431994 Pd 9.57744093 13.80511853 18.74377117 S 9.67098827 11.84354252 17.55888179 S 10.78906775 14.84938200 17.09057749 S 10.88755384 11.16030766 14.91635916 S 11.84182188 13.85105723 14.46756754 S 12.21041857 11.77962229 12.35875281 C 10.53122726 12.30369196 16.17601100 C 10.99617723 13.59861678 15.97365729 C 11.66877893 12.24777764 13.84027104 S 8.49345402 12.69649006 20.44231375 S 9.59692852 15.73384488 20.00501293 S 7.69782117 13.56665666 23.18684434 S 8.65264813 16.26261643 22.81321267 S 7.45328768 15.48763125 25.42971840 C 8.39914509 13.91059327 21.62872078 C 8.85587431 15.19979958 21.44479571 C 7.91310889 15.12164661 23.88026714 P 13.09814699 20.44113169 9.03364774 C 11.78816643 19.41815379 8.40526721 C 13.75098324 21.45330796 7.72521421 C 12.44531074 21.45330796 10.34208128 C 14.40812756 19.41815379 9.66202828 H 11.75294973 18.59977147 8.90717668 H 10.95056687 19.88198849 8.49162888 H 11.95244871 19.22054750 7.47986033 H 13.05601066 21.64328957 7.08960675 H 14.46480633 20.98629631 7.28473354 H 14.08310485 22.27550262 8.09053492 H 12.11318914 22.27550262 9.97676057 H 13.14028332 21.64328957 10.97768874 H 11.73148765 20.98629631 10.78256195 H 15.24572711 19.88198849 9.57566661 H 14.44334425 18.59977147 9.16011881 H 14.24384527 19.22054750 10.58743516 Pd 6.86764704 21.14133147 17.39081981 S 6.84815944 19.21260512 16.12957805 S 7.95163394 22.24995994 15.69227723 S 7.79243983 18.68383357 13.32137831 S 8.74726679 21.37979334 12.94774664 S 8.99180028 19.45881875 10.70487258 C 7.58921365 19.74665042 14.68979527 C 8.04594287 21.03585673 14.50587020 C 8.53197908 19.82480339 12.25432384 S 5.65602021 20.09706801 19.04401348 S 6.77409969 23.10290748 18.57570918 S 4.60326608 21.09539277 21.66702344 S 5.55753412 23.78614235 21.21823182 S 4.23466940 23.16682771 23.77583817 C 5.44891074 21.34783322 20.16093369 C 5.91386071 22.64275804 19.95857998 C 4.77630903 22.69867236 22.29431994 Pd 9.57744093 20.15901853 18.74377117 S 9.67098827 18.19744252 17.55888179 S 10.78906775 21.20328200 17.09057749 S 10.88755384 17.51420766 14.91635916 S 11.84182188 20.20495723 14.46756754 S 12.21041857 18.13352229 12.35875281 C 10.53122726 18.65759196 16.17601100 C 10.99617723 19.95251678 15.97365729 C 11.66877893 18.60167764 13.84027104 S 8.49345402 19.05039006 20.44231375 S 9.59692852 22.08774488 20.00501293 S 7.69782117 19.92055666 23.18684434 S 8.65264813 22.61651643 22.81321267 S 7.45328768 21.84153125 25.42971840 C 8.39914509 20.26449327 21.62872078 C 8.85587431 21.55369958 21.44479571 C 7.91310889 21.47554661 23.88026714 P 20.28764699 17.26418169 9.03364774 C 18.97766643 16.24120379 8.40526721 C 20.94048324 18.27635796 7.72521421 C 21.59762756 16.24120379 9.66202828 C 19.63481074 18.27635796 10.34208128 H 18.94244973 15.42282147 8.90717668 H 18.14006687 16.70503849 8.49162888 H 19.14194871 16.04359750 7.47986033 H 20.24551066 18.46633957 7.08960675 H 21.65430633 17.80934631 7.28473354 H 21.27260485 19.09855262 8.09053492 H 21.63284425 15.42282147 9.16011881 H 22.43522711 16.70503849 9.57566661 H 21.43334527 16.04359750 10.58743516 H 19.30268914 19.09855262 9.97676057 H 20.32978332 18.46633957 10.97768874 H 18.92098765 17.80934631 10.78256195 Pd 14.05714704 17.96438147 17.39081981 S 14.03765944 16.03565513 16.12957805 S 15.14113394 19.07300994 15.69227723 S 14.98193983 15.50688357 13.32137831 S 15.93676679 18.20284334 12.94774664 S 16.18130028 16.28186875 10.70487258 C 14.77871365 16.56970042 14.68979527 C 15.23544287 17.85890673 14.50587020 C 15.72147908 16.64785339 12.25432384 S 12.84552021 16.92011801 19.04401348 S 13.96359969 19.92595748 18.57570918 S 11.79276608 17.91844277 21.66702344 S 12.74703412 20.60919235 21.21823182 S 11.42416940 19.98987771 23.77583817 C 12.63841074 18.17088322 20.16093369 C 13.10336071 19.46580804 19.95857998 C 11.96580903 19.52172236 22.29431994 Pd 16.76694093 16.98206853 18.74377117 S 16.86048827 15.02049252 17.55888179 S 17.97856775 18.02633200 17.09057749 S 18.07705384 14.33725765 14.91635916 S 19.03132188 17.02800723 14.46756754 S 19.39991857 14.95657229 12.35875281 C 17.72072726 15.48064196 16.17601100 C 18.18567723 16.77556678 15.97365729 C 18.85827893 15.42472764 13.84027104 S 15.68295402 15.87344006 20.44231375 S 16.78642852 18.91079488 20.00501293 S 14.88732117 16.74360666 23.18684434 S 15.84214813 19.43956643 22.81321267 S 14.64278768 18.66458125 25.42971840 C 15.58864509 17.08754327 21.62872078 C 16.04537431 18.37674958 21.44479571 C 15.10260889 18.29859661 23.88026714 $end $rem jobtype = sp symmetry false sym_ignore = true exchange = b3lyp basis = general unrestricted = true mem_static = 5000 mem_total = 60000 cdftci = true cdftci_print = 2 cdft_thresh = 5 $end $basis $end $cdft 1 1 18 51 1 1 18 51 s -------------- 1 1 69 102 -1 -1 69 102 s -------------- 1 1 120 153 1 1 120 153 s $end and the error I got is 50 -11015.5587323811 4.59E-02 Convergence failure CDFTCI weight 0= 486.7646269151 CDFTCI weight 1= 0.9988569542 Q-Chem fatal error occurred in module /home/svnadmin/qc42_ompi/qchem/scfman/scfman.C, line 4367: SCF failed to converge From owner-chemistry@ccl.net Tue May 26 14:14:01 2015 From: "Arvydas Tamulis tamulis9===gmail.com" To: CCL Subject: CCL: USA prof. S. Hameroff lecture in Vilnius Message-Id: <-51400-150526113304-28117-LsLXnQNyuPvyL2XCVc5m3g*server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: multipart/alternative; boundary=20cf3033477d57eddf0516fdd776 Date: Tue, 26 May 2015 18:32:58 +0300 MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis9]*[gmail.com] --20cf3033477d57eddf0516fdd776 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Colleagues, USA professor Stuart Hameroff lecture =E2=80=9DQuantum brain vibrations =E2= =80=93 Can transcranial ultrasound (=E2=80=98TUS=E2=80=99) treat mental and cognitive = disorders?=E2=80=9D to be hold on June 17, 10 hours at Vilnius University, Faculty of Chemistry in the auditorium of Physical Chemistry. Discussions allowed until 13 hours. Address: Naugarduko street 24. You are welcome. See below the abstract of this lecture. With best regards, Arvydas Tamulis Independent expert of European Commission, New website: http://www.mindmagazine.net/#!a-tamulis-quantum-prebiotic-evolution/c1uqw Old website: http://www.itpa.lt/~tamulis/ Abstract of presentation Quantum brain vibrations =E2=80=93 Can transcranial ultrasound (=E2=80=98T= US=E2=80=99) treat mental and cognitive disorders? Stuart Hameroff Anesthesiology, Psychology, Center for Consciousness Studies, Banner-University Medical Center, The University of Arizona, Tucson, Arizon= a Brain functions leading to cognition and conscious mental states depend to some extent on cytoskeletal structures inside brain neurons called microtubules, cylindrical polymers of the protein tubulin. Evidence in recent years has shown microtubules resonate coherently in kilohertz, megahertz and gigahertz frequencies, apparently driven by faster terahertz vibrations among pi resonance clouds of aromatic amino acids (e.g. tryptophan) within tubulin. These microtubule vibrations appear to be quantum resonances occurring in non-polar, hydrophobic =E2=80=98quantum cha= nnels=E2=80=99 mediated by electronic excitation transitions described through (1) HOMO/LUMO interactions, (2) van der Waals London force dipole couplings, (3) resonance transfer, (4) excitons, and/or (5) tunneling, similar to interactions shown, or proposed in photosynthesis proteins, quantum criticality (Kauffman) and lipid micelles (Tamulis). Quantum channels are defined by the =E2=80=98Meyer-Overton correlation=E2=80=99, hydrophobic, no= n-polar solubility regions where anesthetics act to specifically erase consciousness by quantum dipole dispersion forces. A hierarchy of intra-neuronal frequencies (terahertz, gigahertz, megahertz, kilohertz) in microtubules may lead to brain EEG rhythms (hertz). Thus mental states and cognitive functions are likely to depend in some way on microtubule vibrations, e.g. in megahertz, whose modulation could alter and possibly improve brain function. Non-invasive brain modulation techniques (TMS, tDCS, tACS) include transcranial ultrasound (TUS), mechanical vibrations typically 0.5 to 8 megahertz, used safely in medicine for nearly a century. Our group published the first human TUS study in 2013, showing mood enhancement, and subsequently have shown that TUS for 15 or 30 seconds at 150 mW/cm2 to right fronto-temporal scalp and cortex results in 30 to 40 minutes of mood enhancement. Recently, studies in animal models of Alzheimer=E2=80=99s disease (in which microtubules de-stabilize) have shown TUS-induced improvement in symptoms and pathology. With a new TUS device, the =E2=80=98NeuroResonator=E2=80=99 (Berkeley Ultrasound) we plan clinical= studies of TUS for depression, Alzheimer=E2=80=99s, traumatic brain injury and other disor= ders. --20cf3033477d57eddf0516fdd776 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
=09 =09 =09 =09

Dear Colleagues,

USA professor Stuart Hameroff lecture =E2=80=9DQuantum brain vibrations =E2=80=93 Can transcranial ultrasound (=E2=80=98TUS=E2=80= =99) treat mental and cognitive disorders?=E2=80=9D to be hold on June 17, 10 hours at Vilnius University, Faculty of Chemistry in the auditorium of Physical Chemistry. Discussions allowed until 13 hours.

Address: Naugarduko street 24.

You are welcome.

See below the abstract of this lecture.


With best reg= ards,

Arvydas Tamulis=

Independent expert of European Commission,

New website: http://www.mindmagazine.net/#!a-tamulis-quantum-prebiotic-evolution/= c1uqw

Old website: http://www.itpa.lt/~tamul= is/


Abstract of presentation


Quantum brain vibrations =E2=80=93 Can transcranial ultrasound (=E2=80=98TUS=E2=80= =99) treat mental and cognitive disorders?


Stuart Hameroff


Anesthesiology, Psychology, Center for Consciousness Studies, Banner-University Medical Center, The University of Arizona, Tucson, Arizona


Brain functions leading to cognition and conscious mental states depend to some extent on cytoskeletal structures inside brain neurons called microtubules, cylindrical polymers of the protein tubulin. Evidence in recent years has shown microtubules resonate coherently in kilohertz, megahertz and gigahertz frequencies, apparently driven by faster terahertz vibrations among pi resonance clouds of aromatic amino acids (e.g. tryptophan) within tubulin. These microtubule vibrations appear to be quantum resonances occurring in non-polar, hydrophobic =E2=80=98quantum channels=E2=80=99 mediated by electronic excit= ation transitions described through (1) HOMO/LUMO interactions, (2) van der Waals London force dipole couplings, (3) resonance transfer, (4) excitons, and/or (5) tunneling, similar to interactions shown, or proposed in photosynthesis proteins, quantum criticality (Kauffman) and lipid micelles (Tamulis). Quantum channels are defined by the =E2=80=98Meyer-Overton correlation=E2=80=99, hydrophobic, non-polar solubil= ity regions where anesthetics act to specifically erase consciousness by quantum dipole dispersion forces. A hierarchy of intra-neuronal frequencies (terahertz, gigahertz, megahertz, kilohertz) in microtubules may lead to brain EEG rhythms (hertz). Thus mental states and cognitive functions are likely to depend in some way on microtubule vibrations, e.g. in megahertz, whose modulation could alter and possibly improve brain function. Non-invasive brain modulation techniques (TMS, tDCS, tACS) include transcranial ultrasound (TUS), mechanical vibrations typically 0.5 to 8 megahertz, used safely in medicine for nearly a century. Our group published the first human TUS study in 2013, showing mood enhancement, and subsequently have shown that TUS for 15 or 30 seconds at 150 mW/cm2 to right fronto-temporal scalp and cortex results in 30 to 40 minutes of mood enhancement. Recently, studies in animal models of Alzheimer=E2=80=99s disease (in which microtubules de-stabilize) have shown TUS-induced improvement in symptoms and pathology. With a new TUS device, the =E2=80=98NeuroResonator=E2=80=99 (Berkeley Ultrasound) we plan clinical studies of TUS for depression, Alzheimer=E2=80=99s, traumatic brain injury and other disorders.

--20cf3033477d57eddf0516fdd776-- From owner-chemistry@ccl.net Tue May 26 20:45:00 2015 From: "Mohd Farid Ismail mohd.farid.ismail/./yandex.com" To: CCL Subject: CCL: qchem,cdft-ci Message-Id: <-51401-150526201412-30359-HaqvDQpPpv3sy7ku4IBF3Q-.-server.ccl.net> X-Original-From: Mohd Farid Ismail Content-Transfer-Encoding: base64 Content-Type: text/html; charset=koi8-r Date: Wed, 27 May 2015 08:14:04 +0800 MIME-Version: 1.0 Sent to CCL by: Mohd Farid Ismail [mohd.farid.ismail]![yandex.com] PGRpdj5JJ20gbm8gZXhwZXJ0IHdpdGggcWNoZW0sIGJ1dCBpZiBpdCdzIFNDRiBjb252ZXJnZW5j ZSBmYWlsdXJlIGRvZXNuJ3QgdGhhdCBtZWFuIHlvdSBuZWVkIHRvIGluY3JlYXNlIFNDRiBpdGVy YXRpb24/IJpPciByZXN0YXJ0IHRoZSBqb2I/PC9kaXY+PGRpdj6aPC9kaXY+PGRpdj4tLTwvZGl2 PjxkaXY+TW9oZCBGYXJpZCBJc21haWw8L2Rpdj48ZGl2Ppo8L2Rpdj48ZGl2Ppo8L2Rpdj48ZGl2 Ppo8L2Rpdj48ZGl2Ppo8L2Rpdj48ZGl2PjI2LjA1LjIwMTUsIDIwOjUxLCAiU2l0aSBOdXIgQWZp ZmkgQWhtYWQgc25hYTExX2NoZTA4OH4hfnN0dWRlbnQudXNtLm15IiAmbHQ7b3duZXItY2hlbWlz 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