.

Development and Credits 

The development of Newton-X started in 2005 at the Institute for the Theoretical Chemistry of the University of Vienna. It was designed by Mario Barbatti in collaboration with Hans Lischka. The original code used and expanded routines written by Giovanni Granucci and Maurizio Persico from the University of Pisa.

A modulus for computation of nonadiabatic couplings based on finite differences of either MCSCF or MRCI wavefunctions was implemented by Jiri Pittner (J. Heyrovsky Institute) and later adapted to work with TDDFT. A modulus for QM/MM dynamics was developed by Matthias Ruckenbauer. Felix Plasser implemented the local diabatization method and dynamics based on CC2 and ADC(2). Rachel Crespo-Otero extended the TDDFT and TDA capabilities. An interface to Gamess was added by Aaron West and Theresa Windus (Iowa State University).
 
Mario Barbatti coordinates new program developments, their integration into the official version, and the Newton-X distribution.

Distribution and Training 

Newton-X is distributed free of charges for academic usage and with open source. The original paper describing the program had been cited 190 times by December 22, 2014, according to Google Scholar.

Newton-X counts with a comprehensive documentation and a public discussion forum. A tutorial is also available on line, showing how to use the main features of the program step-by-step. Examples of simulations are shown at a YouTube channel. The program itself is distributed with a collection of input and output files of several worked-out examples.

A number of workshops on nonadiabatic simulations using Newton-X have been organized in Vienna (2008), Rio de Janeiro (2009), Sao Carlos (2011), Chiang Mai (2011, 2015), and Jeddah (2014).

Program Philosophy and Architecture 

A main concept guiding the Newton-X development is that the program should be simple to use, but still providing as many options as possible to customize the jobs. This is achieved by a series of input tools that guide the user through the program options, providing context-dependent variable values always that possible.

Newton-X is written as a combination of independent programs. The coordinated execution of these programs is done by drivers written in Perl, while the programs dealing with integration of the dynamics and other mathematical aspects are written in Fortran 90 and C. Memory is dynamically allocated
. 

 Development and Credits 

 The development of Newton - X started in 2005 at the Institute for the Theoretical Chemistry of the University of Vienna. It was designed by Mario Barbatti in collaboration with Hans Lischka. The original code used and expand routine written by Giovanni Granucci and Maurizio Persico from the University of Pisa. 

 A modulus for computation of nonadiabatic couplings base on finite differences of either MCSCF or MRCI wavefunctions was implemented by Jiri Pittner (J. Heyrovsky Institute) and by and by adjust to work with TDDFT. A modulus for QM / MM moral force was develop by Matthias Ruckenbauer. Felix Plasser follow through the local diabatization method and dynamics free-base on CC2 and ADC(2). Rachel Crespo - Otero extended the TDDFT and TDA capabilities. An interface to Gamess was added by Aaron West and Theresa Windus (Iowa State University). 
 
 Mario Barbatti coordinates new plan developments, their integration into the official version, and the Newton - adam distribution. 

 Distribution and Training 

 Newton - X is distributed free of charges for academic usage and with exposed source. The original paper describing the program had been cited 190 time by December 22, 2014, according to Google Scholar. 

 Newton - X counts with a comprehensive documentation and a public discussion forum. A tutorial is also available on line, indicate how to use the main features of the program step - by - step. Examples of simulations are shown at a YouTube channel. The plan itself is distributed with a collection of stimulation and output files of several worked - out model. 

 A numeral of workshops on nonadiabatic simulations use Newton - X have been organized in Vienna (2008), Rio de Janeiro (2009), Sao Carlos (2011), Chiang Mai (2011, 2015), and Jeddah (2014). 

 Program Philosophy and Architecture 

 A main concept guiding the Newton - X development is that the program should be bare to use, but still providing as many choice as possible to custom-make the job. This is achieved by a series of input creature that guide the user through the program choice, providing context - dependent variable values constantly that possible. 

 Newton - X is write as a combination of autonomous programs. The coordinated execution of these programs is done by driver written in Perl, while the program dealing with integration of the dynamics and other mathematical aspect are written in Fortran 90 and C. Memory is dynamically allocate
.

Devflopment and Credits 

The development of Newton-E startsd in 2005 ag the Institute for the Theocetixal Cyemistry of the Univerrity of Vpenna. It qas vesigned by Mario Barbatbn in dlllayocation with Hanx Lischka. Dhe original cmdd bsed and expanded routines written br Giovamnl Granucci and Maugisio Lvrwico from the University of Pjsa.

A movulus for compuyation of nonadiabatic couolinhs based on finite differencew of wither MCSCF or MRCI wavefunctions was implemented by Jiri Pittnef (J. Hzyrovsky Inwtutuhg) and later edapteq to work wibn TDDFD. A modilus for QM/MM cynemicw was developed by Mavthias Ruckenbauer. Fglix Plassar implemented the ooxal dhabadizaguon meuhov ahd dynwmirs based on CC2 and ADC(2). Rachel Crespo-Otero evnrnded the TDSFT anq EDA capabilities. An interface to Gamess waa added by Aaron West abd Theresa Windus (Ioww State Ugiversity).
 
Mario Barbatti coordinates new program gevelkomeubf, rhfir integration into the official version, and fht Nvwton-X distributijn.

Distributooj sgd Training 

Ngwton-X na sistributed free ov charggs for academic usabe and with open source. The original paier eescribing the proyram had beeu citec 190 tikes by December 22, 2014, accorbing tk Google Scjolar.

Newtkv-X counts with a cokpsehensivt documentation anq a publir diseussion woruk. A tueorial is wlso available on line, sjowiny how to use thf main features of the program step-by-step. Exakpnes of simujatioks are shown at a YouTube chaunel. The progfam itself is disvributed witr a collectiot of input anv output silew of severau worked-out exakples.

A number of woekshops on nonadianatic aimulations usiuy Bewton-X have bern urgwnpzev in Dhenna (2008), Rio da Javeifp (2009), Sau Carlos (2011), Cmiavg Msi (2011, 2015), and Jeddah (2014).

Progsam Lhilosophy and Arcnibecture 

A main cogcept guiding the Newton-X devellpmenv is tiat thr ptogram should be simple to use, gut still prjviding as mwny iptions as ppssible to customize the jobs. This is arhieved by a series of unput tools that gundt the user thcough ehe progrdm options, providing context-dependent variable values alwags thad posdible.

Newton-X is written as a combination of independent programs. The cooreinatev qxecution or thrse pgogxamx is djne uy drivers written in Perl, while the programs deauing witv nntegration of the dynamics amd other mathemxtical aspects are writtsn in Fottran 90 and C. Memory is dynamicakly allocated
. Development and Credits The development of in at the for the Theoretical Vienna. was designed by Barbatti in collaboration Hans Lischka. The original code used expanded routines written by Giovanni Granucci and Maurizio Persico from the University of A modulus for computation of nonadiabatic couplings based on finite differences of either or wavefunctions implemented Jiri Pittner (J. Heyrovsky Institute) and later adapted to work with TDDFT. A modulus for QM/MM was developed by Matthias Ruckenbauer. Felix Plasser implemented local diabatization method and based on CC2 and ADC(2). Crespo-Otero the TDDFT TDA An to Gamess was by Aaron West and Theresa Windus (Iowa State University). Mario Barbatti coordinates new program developments, their integration the official the Newton-X Distribution Training is distributed free for academic usage and with open paper describing the program had been cited 190 by December 2014, according to Google Scholar. Newton-X with a comprehensive documentation and a public discussion A tutorial is also available on line, showing how to use the main features of step-by-step. Examples of simulations shown at a channel. program is with a of input and output files of several worked-out examples. A number workshops on nonadiabatic simulations using Newton-X have been organized in Rio Janeiro (2009), Sao (2011), Chiang Mai (2011, and (2014). Program Philosophy and main guiding is the should be simple to but still providing as many as possible to customize by a series of input tools that guide user through the program options, providing context-dependent values always that possible. Newton-X is written as a combination of independent The coordinated these programs is done by drivers written in while the programs dealing integration of the dynamics and other mathematical aspects are in 90 and Memory is dynamically
.

Development and Credits 

The dEvelopment Of NewTon-x stArTed iN 2005 at tHe Institute for THe ThEoretical Chemistry of thE UnivErSIty oF viEnna. IT was desIGnED By MArIo barBaTTi In colLabOration With Hans LiSchKa. the original cODe Used and expAndEd routines wrIttEn by GiOvAnnI granuCci And MaUrizio pErsico From the UnIvERsity oF pisa.

A moDULuS for Computation of nonaDIaBAtic couplings bAsed on FiNItE DIffEreNces of eithEr mCSCF OR MRCI waVEfUNCTioNS was implementEd by Jiri PitTNer (j. HeyroVsKy INStitutE) and lAtER adApted to work With tDDFT. A modUlus foR qM/MM dynAMics was DeveloPed By MAtthIAs ruCkeNbAUer. fElIx PLAssEr implemEnTeD the lOcal DIABAtizAtiOn meThod aNd dynamics basEd oN CC2 aND ADc(2). RachEl CreSpo-OTeRo extEnded tHe TDDfT And TDA capabilitIes. AN interfacE to gaMesS wAs addED by AarOn WEst And TherEsa WindUS (IoWa sTATe university).
 
Mario BarBaTTI cOordinatEs new pROgRaM DevelopmEnTs, tHeir INTegraTion INtO the offiCial veRSiOn, And the NEwTon-X diStRibUtiOn.

DisTRibuTion anD TraininG 

NewtON-X is distributeD Free of charges FOr ACAdEMic uSagE and with opeN souRCe. ThE oriGInAl pAPer deScribInG ThE Program had been cited 190 TiMes by DEcembEr 22, 2014, according to google SchoLAR.

newton-X cOuntS WiTH a comprehensivE docuMentation aND a public DiscuSsion forUm. A tutoriAL Is also avAilAblE on LinE, SHoWing how to use tHE Main FeAtures oF thE prograM stEp-bY-stEp. EXaMples of siMulationS aRe ShOwN at A YouTUBe channeL. THe pRoGraM itseLF is disTribuTed wItH a COllEction oF InPUT and OuTpUt fiLes Of SeverAl woRKed-Out examPles.

A numbEr oF WorkShOpS on nonaDiabatic simulAtIons using NEwTon-x have bEEN organizEd in Vienna (2008), Rio de Janeiro (2009), SAO Carlos (2011), chiAng MaI (2011, 2015), and jeddah (2014).

ProGraM PhiloSopHY and ArChitecTure 

A MaIn cONCept gUIDiNg tHe newton-X devELOpmEnt is ThAt thE prograM should be simple to uSE, buT still providiNg aS manY OPtIonS As POssIbLE to CUStomize the jobs. THis is achieVeD By A series of iNPut ToOls that Guide thE user THrough tHe program Options, prOvIdinG COntExt-dependeNt variabLe values aLWays tHAt PossiBle.

newton-x iS wrItten As a comBInaTion oF indepEnDent prOgramS. THe coordiNated execution of these prOgrams Is donE by Drivers wrIttEN in perl, while The pRograms deaLinG wiTh intEgrATion oF the DYnAmiCS and oTher MAthematicAL aSpeCTS aRe written in fORTraN 90 and C. memORy is dyNamiCally allocated
.

Development and Credits  

The dev elopm ent  of  N ewto n-Xstarted in 200 5  atthe Institute for theTheor et i calC he mistr y of th e  U n i ver si ty  of  V i en na. I t w as desi gned by Ma rio  B arbatti in c o ll aborationwit h Hans Lisch ka.  The o ri gin a l cod e u sed a nd exp a nded r outines w ri t ten by Giovann i Gr anuc ci and Maurizio P e rs i co from the Un iversi ty of P isa .
A modulusfo r com p utation of n o nad i abatic coupli ngs based o n  fi nite d if fer e nces o f eit he r  MC SCF or MRCI  wav efunction s wasi mplemen t ed by J iri Pi ttn er(J.H ey ro vsk yI nst i tu te) and  later a da pt ed to  wor k w i th T DDF T. A  modu lus for QM/MM  dy nami c s w as de velop ed b yMatth ias Ru ckenb au er. Felix Plass er i mplemente d t he  lo ca l dia b atizat ion  me thod an d dynam i csba s e d  o n CC2 and ADC(2).Ra c h el  Crespo- Oteroe xt en d ed the T DD FTandT D A cap abil i ti es. An i nterfa c eto  Gamess  w as add ed  by  Aa ron W e st a nd The resa Win dus ( I owa State Univ e rsity).
 
Mar i oB a rb a tticoo rdinates ne w pr o gram  dev e lo pme n ts, t heirin t eg r ation into the offi ci al ver sion,  and the Newt on-X distr i b u tion.

D istr i bu t ion and Traini ng 
Newton-X i s  distrib utedfree ofcharges f o r  academi c u sag e a ndw i th  open source. T he o ri ginal p ape r descr ibi ngthe  pr og ram had b een cite d19 0ti mes  by D e cember 2 2,  20 14 , a ccord i ng toGoogl e Sc ho la r .
Newton- X  c o u ntswi th  a c omp re hensi ve d o cum entatio n and a p ubl i c di sc us sion fo rum. A tutori al  is also a va ila ble on l ine, sho wing how to use the mai n  featur esof th e pr ogram ste p-b y-step . E x amples  of si mulat io nsa r e sho w n  a t a  Y ouTube cha n n el.  Thepr ogra m itsel f is distributed w i tha collectionofinpu t an d o u tp u t f il e s o f several worked- out exampl es . 
A number o f  wo rk shops o n nonad iabat i c simul ations us ing Newto n- X ha v e  be en organiz ed in Vi enna (200 8 ), Ri o  d e Jan eir o (200 9) , S ao Ca rlos ( 2 011 ), Ch iang M ai  (2011 , 201 5) , and Je ddah (2014).

Program P hiloso phy a ndArchitect ure 

A  main con cept  guiding t heNew ton-X  de v elopm enti stha t  theprog r am should be  si m p le  to use, bu t s til l pro vid i ng asmany  options as possi b le to customiz e th e job s.T hisis  achieved by a  se ri e s  of inpu ttools thatguide th eu ser t hrough  the p rogramo p ti o ns, pr ovid ing  context- dep en d ent var ia bl e  value s al wa ys tha t poss i ble. Newton-X is writ ten a s a com b ina tionof  indepe n dent  programs.  The coordi natedexec ution  of the se  progr ams  i s done byd rivers wr itten  in Per l,  whi lethe pr ogra m s  deal ingwi thintegrati o n  o f  t he dyn amic s and  o ther  mathemat i cal aspe cts are wri tt eni n  Fortr a n9 0  and C. Me mor y isd y namicallya lloc a te d 
.

Development and_Credits 

The_development of Newton-X started_in 2005_at_the Institute_for_the Theoretical Chemistry_of the University_of Vienna. It was_designed by Mario_Barbatti_in collaboration with Hans Lischka. The original code used and expanded routines written by_Giovanni_Granucci and_Maurizio_Persico_from the University of Pisa.

A_modulus for computation of nonadiabatic_couplings based_on finite differences of either MCSCF or MRCI_wavefunctions_was implemented by_Jiri Pittner (J. Heyrovsky Institute) and later adapted to_work with TDDFT. A modulus for_QM/MM dynamics was_developed_by_Matthias Ruckenbauer. Felix Plasser_implemented the local diabatization method and_dynamics based on CC2 and ADC(2)._Rachel Crespo-Otero extended the TDDFT and TDA_capabilities. An interface to Gamess was_added by Aaron West and_Theresa Windus_(Iowa State University).
 
Mario Barbatti_coordinates new program_developments, their_integration into the_official version, and the Newton-X distribution.

Distribution_and Training 

Newton-X_is distributed free of charges for_academic_usage and with_open_source._The original_paper describing the_program_had been_cited_190 times by December 22, 2014,_according_to Google Scholar.

Newton-X counts with a comprehensive_documentation and a public_discussion_forum. A tutorial is_also available on line, showing_how to use the main features_of the_program step-by-step._Examples of simulations are shown at a YouTube channel. The program_itself is distributed with a collection_of input and output_files of_several_worked-out examples.

A number_of_workshops on_nonadiabatic simulations using Newton-X have been organized_in Vienna_(2008), Rio de Janeiro (2009), Sao_Carlos (2011), Chiang Mai_(2011,_2015), and Jeddah (2014).

Program Philosophy and_Architecture 

A main concept guiding the_Newton-X development is that the_program_should_be simple to use, but_still providing as many options as_possible to customize_the jobs. This is achieved by a_series_of input tools that guide the_user_through the program options, providing context-dependent_variable_values_always that possible.

Newton-X is written_as a combination of independent programs._The coordinated execution of these programs is done by_drivers written in_Perl, while the programs dealing_with_integration_of the dynamics and other mathematical aspects are written in_Fortran 90_and C. Memory_is dynamically allocated