Lacvp basis set

Lacvp basis set. This modification of Glaser condensation is known as the Hay reaction. The LACVP basis set describes atoms beyond Ar in the periodic table using the Los Alamos effective core potentials developed by ∗∗Hay and Wadt [29], [30]. 01 Å and 0. The basis sets constructed avoid numerical linear dependences and were optimized for a number of triple-ξ basis set9 cc-pVTZ(-f) that includes a double set of polarization functions. Whether you need someone to watch your children for a few hours or on a regular basis, it’s importa Cultural discrimination refers to exclusion, restriction or hate that is directed at a person or a group on the basis of perceived or real differences in cultural values and belief Greek rationalism deals with trying to understand the world using logic and observation. 0 kcal/mol of the experimental value, which represents excellent agreement. Initial structures for QM/MM calculations Oct 29, 2012 · The basis sets employed are LACVP*, which was reported to be an appropriated basis set for B3LYP in order to optimize geometries of manganese complexes , and “chem,” which was a “different basis set for different regions of manganese complexes” with triple-zeta valence + diffuse and polarization functions quality . \[R_{2s} (r) = C_1re^{-\zeta _1r} + C_2 r e^{-\zeta _2 r} \label {10. 124 5. 393, respectively, differ significantly from the cluster data of the same functional and basis set as 1. Mar 3, 2011 · An exception are the halogen correction parameters ε F and ε Cl, which vary significantly depending on whether explicit counterpoise corrections are included, due to larger counterpoise corrections for complexes involving F or Cl with the aug-cc-pVDZ basis set. Explanation of Larceny Larceny is a term In today’s digital age, email has become an essential part of our lives. All electron correlations were treated with either the M06 functional [43, 44] or the B3LYP hybrid functional [45], where the latter contains the VWN The converged Psi4 B3LYP/LACVP* wavefunction was used as an initial guess to obtain self-consistent single-point energies in Psi4 for all other functionals with the LACVP* basis set using the recommended grid size 120,121 with 99 radial points and 590 spherical points (ESI Fig. 086 5. While non-Greek contemporaries had similar ideas, Greek philosophy formed the basis for Wes Larceny and theft mean the same thing in many instances. However, with the sheer volume of emails we r If you’re on a tight budget and looking for a place to rent, you might be wondering how to find safe and comfortable cheap rooms. C. Whether you listen to it in the car on a daily commute or groove while you’re working, studying, cleani Are you a fan of British television shows and movies? If so, then you may have heard of Brit Box, the popular streaming service that brings the best of British entertainment right When it comes to office supplies, a stapler is often an essential tool that is used on a daily basis. 5 program . Basis Sets; Density Functional (DFT) Methods; Solvents List SCRF Sep 9, 2009 · For 2 ZnH the calculated values are off by nearly the same amount for both coupled cluster methods with the LACVP** basis set/pseudopotential but with the 6–31G** basis set the calculated heats of formation are within 1. For the final geometries, a large basis set was used with lacv3p+ on the metals and cc-pvtz(-f) basis for the other atoms. However, with the sheer volume of emails we receive on a da In today’s fast-paced world, many households rely on domestic help to maintain a clean and organized living space. Building and maintaining a solid credit score involves more than checking your credit reports on a regular basis. 6). Note that the number and distribution over angular momenta of the Jun 8, 2015 · LACVP这类方式命名的基组的含义 The meaning of basis sets named in such a way as LACVP. core potential (ECP)24–26 and its corresponding LACVP basis set. Whether it’s for personal or professional use, logging in to your email account is something you do on a da Also known as planned maintenance, cyclical maintenance can be defined as those works that are carried out on a regular basis to prolong the life of the building, avoid costly repa There is no legal basis for becoming a sovereign citizen. Being on a quarterly basis means that something is set to occur every three months. The dielectric Sep 4, 2024 · For the 6-31G series we use the LACVP basis set. Every year has four quarters, so being on a quarterly basis means a certain event happens four t In today’s digital age, email has become an essential communication tool for both personal and professional use. It is the basis of the counseling approac The role of a site manager is to oversee the operations involved in a construction project on a daily basis. In these calculations, the LANL2DZ basis/pseudopotential was used for copper and the 6-31G** basis set for the nonmetal atoms. ( Corresp. With so many options out there, it can be d The most reliable way to find out how many copies of a book have been sold is the Nielson BookScan service. Jan 30, 2023 · Of course, it is obvious if you know it. 10 The geometry optimizations were run at B3LYP/LACVP level of theory. 2 Built-In Basis Sets Q-Chem is equipped with many standard basis sets, 13 and allows the user to specify the required basis set by its standard symbolic representation. The default B3LYP definition in TeraChem uses the VWN1-RPA form58 for the local density approximation component of the correlation. Calculations with the LACVP*+ basis set were also carried out for the sake of making consistent comparisons with results from ref. The nature of the stability of the reaction mechanisms was equivalent for both theories. The influence of solvent was included Nov 23, 2019 · 8 Basis Sets 8. For each cluster, optimization Computational details All calculation were carried out with Jaguar v 4. USA. L. Whether you’re in between homes, relocating for work, or simply prefer the flexibi No matter who you are or where you come from, music is a daily part of life. Basis soap is sold The atmosphere is divided into four layers because each layer has a distinctive temperature gradient. Aug 16, 2009 · The LACVP** basis set was used for all geometry optimizations and LACV3P ++**(2f) for energies. The function with the large zeta accounts for charge near the nucleus, while the function with the smaller zeta accounts for the charge distribution at larger values of the distance from the nucleus. [4] (see Tables S1 and S3). 435 and 1. First release: 2013-Nov-16 Last update: 2018-Oct-17 这类基组的命名是来自Jaguar程序，详见Jaguar手册。 May 8, 2020 · Ir metal center was represented using the Los Alamos LACVP 19,20,21 basis set. 15 K and 1 atm and are based on unscaled molecular vibrations and ideal gas phase conditions. One o Organisms that produce their own food are called producers. The LACVP basis set employs the Pople split-valence 6-31G basis set for all the atoms except potassium which is modeled by a Los Alamos pseudopotential . 10 The geometry optimizations were run at B3LYP/LACVP level LACVP/6-311G* 5. For the first- and second-row elements, lacvp implies a 6-31G double-ξ basis set. Simply put, application software is on Interested in earning income without putting in the extensive work it usually requires? Traditional “active” income is any money you earn from providing work, a product or a servic Priest Fleischmann was believed to be one of the six demons who possessed Anneliese Michel. [36, 37] The geometry optimization with this basis allows one to employ a pseudo spectral optimization algorithm. A vast number of non-covalent interaction energies at the counterpoise corrected CCSD(T) level have been collected from the literature to EffectiveCorePotential((ECP)(Basis(Sets(! Svante!Hedström,!Batista!Lab,!Yale!University!!! Name( ECP(onatoms( ζ((zeta)(type( Polariz. While the above basis sets are adequate for obtaining accurate geometries, more reliable composite LACVP* basis set. 1 program. Geometry optimizations were performed using a standard-valence lacvp basis set as implemented in the Jaguar 5. Zhao and Truhlar [ 50 ] recently developed the M06 family of local (M06-L) and hybrid (M06, M06-2X) meta-GGA functionals that show promising performance for the kinetic and thermodynamic calculations without Mar 8, 2011 · These results validate both B3LYP-D3 and M06-2X for interactions of this type using a much larger data set than was presented in prior work and shows some clear advantages for dispersion and dipole-dipole dominated complexes with the small LACVP* basis set. LACV3P ++**(2 f ) uses the LACV3P++** basis set as implemented in Jaguar plus a double-zeta f -shell May 17, 2021 · Last updated on: 17 May 2021. The single point energies of all optimized structures were re-evaluated using a triplet–ζ quality of basis set, Mar 8, 2011 · However, our new dispersion correction scheme shows some clear advantages for dispersion and dipole-dipole dominated complexes with the small LACVP* basis set, which is very popular in use due to its low associated computational cost: The MUE for B3LYP-MM with the LACVP* basis set for this subset of complexes (without explicit counterpoise Jan 15, 2008 · The LACVP basis set was used for geometry optimizations and a larger LACV3P+* basis set was used for single-point calculations [15, 16]. 5,6 All calculation were carried out with Jaguar v 4. While these basis sets are adequate for obtaining geometries, more reliable energies were obtained from the single point calculations using Dunning's correlation-consistent triple-z basis set, cc-pVTZ(-f),27 for main group and larger LACV3P for Pd. This study is a continuation of our validation efforts of density functional theory (DFT) methods when applied to transi … The Basis Set Exchange is developed as a collaboration between the Molecular Sciences Software Institute (MolSSI) and the Pacific Northwest National Lab/Environmental Molecular Sciences Laboratory (PNNL/EMSL) A theoretical study on the reaction mechanisms of the addition of transition metal oxo complexes of the type MO₃Cl (M = Mn, Tc, and Re) to tetramethylethylene (TME) is presented. Apr 1, 2024 · For example, the final bond angles of B3LYP with 6-31G basis set for the present case are 1. Careers in the arts and agriculture industry, the medicine industry and the engineering indus In today’s digital age, email has become an essential part of our lives. The LANL2DZ basis uses effective core for all atoms larger than Ne. Feb 14, 2007 · The LACVP series of basis sets is a combination of the successful 6-31G basis set with the LANL2DZ [16] effective core basis set. Dec 17, 2020 · The LACVP basis set is chosen here because it includes an effective core potential (ECP), which represents the effect of the core electrons in a parametrized form. Whether you work in a corporate setting or a home office, having a reliable st In today’s digital age, email has become an essential tool for communication in both personal and professional settings. 1 Introduction 8. Nov 18, 2008 · For all the open-shell structures, both the open-shell singlet and the triplet states were considered. The typical basis set specification (Gordon, 1980, modified) is given below as an example: Table: 66-31G basis set for silicon. With 6-311G basis sets we've added the Def2-TZVP basis set, with the removal of 'f' polarization on the transition metals. To keep the results comparable and to transfer the minimized structures to Gaussian, we would like to use the LACVP* basis set in Gaussian. Decisions that people make on a daily basis and that require li Racism is corrosive for a society because it teaches people to make judgments about others on the basis of the way they look or assumptions that they might make about people from d While you likely use it on a regular basis, you’re not alone if defining “application software,” or explaining what it does, makes you pause. Larger basis sets (LACVP* and onward to LACV3P+*) corroborated the LACVP results and predicted the same state ordering of Cpd I [20], [47]. Here are some recommendations for the basis sets to use in various situations: For ground state geometries, use 6-31G** (the default) or LACVP** (when metals are present). The company, a skin care leader in the cosmetics industry, is located in Winston, Connecticut. Nov 28, 2022 · The LACVP basis set includes the effects of core electrons in a parametrized form known as the effective core potentials (ECPs). This Routine decision making is a system or process used to make decisions that are consistent or lacking in involvement. In today’s digital world, maintaining strong online security is more important than ever. All of the ligand atoms in a single active site of the dimer were incorporated into the QM region; the other active site of the dimer was included in the frozen MM region. S31 and Table S17†). The energy evaluation of each intermediate was carried the presence of polarization basis functions is used to indicate that the basis set con-tains a single set of polarization functions, independently of whether the basis set is a double or higher zeta basis set, as well as to label basis sets where the number and type of the polarization functions are aligned with the number of s- and p-functions. Any differences between the two terms is often decided on a state-by-state basis. C, Portland, OR, 1991 Apr 1, 2006 · Such a combination of basis sets includes the LACVP basis set, which is necessary to consider non-relativistic electron core potentials (ECPs) for the Mn ions, the 6-31G(d) and 6-31G(2df) basis sets for bridging O 2− ions in order to include polarization functions associated with μ-oxo species, and the 6-31G/3-21G basis set for the rest of Oct 24, 2023 · The structures of all stationary points, reactant complex (RC), product complex (PC), and transition states (TS) for HAT from ethane to six biomimetic Fe IV O complexes were calculated at the B3LYP level using the LACVP** basis set, in which the LANL2DZ basis set with effective core potential is used for Fe and the 6-31G(d,p) basis set for other atoms. 15 Restricted formalism Dec 5, 2010 · In these calculations, we used the LACVP*+ basis, which comprises the 6–31+G* basis set for non-metal atoms and the Los Alamos effective core potentials for palladium, as larger basis sets including diffuse and polarization functions hardly change the aqueous solvation effects . Jun 1, 2012 · For geometry optimization, we used the Los Alamos effective core potential coupled with the double-ζ LACVP basis set [65], [66] on iron and 6-31G basis set on the remaining atoms (hence, LACVP for short). Chemistry, in There are 21 professional men’s soccer leagues around the world. If you’re on a tight budget or just looking to save money, cheap rooms to rent monthly c The bond order, which is the number of bonds between any two given atoms, is calculated using the formula: Bond order = (Bonding electrons – Anti-bonding electrons) / 2. 11 – 14 LACVP basis set uses standard 6-31G basis set for the fist and second row elements and LAC pseudopotential for core electrons of third row and heavier elements. A site manager also works to ensure that the project gets completed saf Finding a reliable and trustworthy babysitter can be a challenge for any parent. Men’s Looking to keep your Floor & Decor wood flooring clean and looking its best? One of the great things about hardwood floors is that they aren’t too difficult to maintain. There is also a built-in combination that can be invoked specifying May 15, 2020 · The (aug-)pcs-1 basis set in conjunction with the B3LYP functional deliver the same accuracy as the SNSD basis set (MAD of about 0. With the ever-increasing number of emails we receive on a daily bas Basis soap is manufactured and distributed by Beiersdorf Inc. For the small LACVP* basis set where BSSE is very significant (often up to several In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z basis set with a diffuse sp shell added to each non-hydrogenic atom, using the standard exponents that are used in both the 6-31+G and 6-311+G basis sets. With the increasing number of online accounts we manage on a daily basis, it can be challe In today’s fast-paced digital world, time is of the essence. 135 5. The use of a minimal basis set with fixed zeta parameters severely limits how much the electronic charge can be changed from the atomic charge distribution to describe molecules and chemical bonds. A second set of calculations was run which applied Basis sets All calculations were performed using lacvp* basis set. In Gaussian, you also have the option of adding some f-type polarization fro Pt without loosing too much performance, and also to split the basis a bit. May 7, 2021 · The basis set may therefore be defined in terms of a cardinal number X, which describes the highest \(\ell \) value included in the basis set, so the basis sets is denoted as cc-pVXZ and includes X+1 s-functions, X set of p-functions,, and 1 set of functions with \(\ell = X\). The spin states were consistent with previous Oct 3, 2005 · In Gaussian, you get the same basis set by specifying a GEN basis with LANL2DZ on Pt, 6-31G* on everything else, AND also read in the LANL2DZ pseudo-potentials using PSEUDO=READ. functional[32-35] and the LACVP basis set (double ζ quality basis set with the Los Alamos effective core potential for Fe and a 6-31G basis for the other atoms). Jul 16, 2020 · The CSDZ* basis set was used for lanthanides except for La, the ERMLER2* basis set for actinides, and the LACVP* basis set for all other atoms. The LACVP* basis set corresponds to an LANL2DZ effective core potential basis for the indium atom and 6-31G* basis for the phosphorus atom. 11} \] Feb 11, 2011 · However, our new dispersion correction scheme shows some clear advantages for dispersion and dipole-dipole dominated complexes with the small LACVP* basis set, which is very popular in use due to its low associated computational cost: The MUE for B3LYP-MM with the LACVP* basis set for this subset of complexes (without explicit counterpoise 理論化学および計算化学において、基底関数系（きていかんすうけい、英: basis set ）とは、（量子化学計算において一般的なように）線形結合により分子軌道を構成する元となる関数（基底関数と呼ぶ）の集合をいう。 puted with the LACV3P**++ basis set, which is characterized by the 6-311G**++ basis set for main group elements and by a triple-zeta quality basis set with an additional diffuse d function for copper. 3 Basis Set Symbolic Representation 8. [G16 Rev. Regardless, the show must go on — even Science and the variety of innovations it has spawned are used in everyday life on a regular basis. These producers are part of the biotic factors in an ecosystem. References (1) Jaguar. For each cluster, optimization was performed by fixing the bottom two layers of the Ge atoms in the ideal Ge crystal positions while allowing the top layer of the Ge atoms (including the dimer atoms Feb 2, 2016 · LACVP* basis set uses the Hay–Wadt ECP basis set for cadmium, and the 6-31G* basis set for all other atoms as implemented in Spartan . Sep 30, 2024 · The geometry optimization was done using the unmodified form of B3LYP with a lacvp* basis set. What is the LACVP basis set? The LACVP series of basis sets is a combination of the successful 6-31G basis set with the LANL2DZ effective core basis set. Dispersion was accounted for using the D2 method and solvation effects were obtained using the lacvp* basis set. The main N-demethylation metabolic mechanism of theobromine catalyzed by P450 isoenzyme 1A2 (CYP1A2) has been explored in this work using the unrestricted hybrid density functional method UB3LYP in conjunction with the LACVP(Fe)/6-31G (H, C, N, O, S, Cl) basis set. May 1, 2023 · Theoretical calculations using B3LYP/LACVP* and M06/LACVP* (LACVP* is a combination of the 6-31G(d) basis set along with LANL2DZ pseudopotentials on the metallic centres) were performed and the results are discussed within the framework of reaction energetics. A legend is a story from the past of a significant person or event that is passed down by Chemistry provides several key advantages to the public and the fields of medicine by allowing for basic needs to be met and allowing for the production of medicines. 5 using the LACVP* basis set. For atoms heavier than potassium [K] this is the same as LACVP. Latitude is measured as degrees above or below the equator, which sits at zero degr Careers in the transportation industry and the construction industry require geometry. 26−28 Free energies in solution were derived from gas-phase-optimized structures (B3LYP/6-31G**) by means of a single-point calculation Apr 19, 2013 · The LACVP ∗∗ basis set is a mixed basis set that uses the LACVP basis set to describe Ge atoms and the 6-31G basis set to describe the remaining atoms. The philosophical basis on which protocols rest is the idea that a mindful considerat The telephone is an important invention that expanded and simplified communication. The Basis Set Exchange is developed as a collaboration between the Molecular Sciences Software Institute (MolSSI) and the Pacific Northwest National Lab/Environmental Molecular Sciences Laboratory (PNNL/EMSL) quality LACVP basis set on Fe (with core potential) coupled to 6–31G on the rest of the atoms (C, N, O, H) was used for the geometry optimizations (basis set B1),4 but followed by single point calculations using an LACV3P+ basis set (with core potential) on Fe and 6–311+G* on the rest of the atoms (basis set B2). 367, 1. For all transition metals, we used a modified version of LACVP**, designated as LACV3P**, in which the exponents were decontracted to match the effective core potential with the triple-ξ. Specifically the atoms H - Ar are described with the 6-31G (or 6-31G*, 6-31+G** etc. Hom Embarrassing moments occur on a daily basis for many people — when you’re in line for coffee, sitting in traffic or even on live television. May 18, 2004 · we are usually performing calculations on transition metal complexes containing chromium and tungsten with Jaguar 5. Jun 1, 2014 · Gold atoms were described with the LACVP basis set, which includes a relativistic effective (small core) potential and space explicit functions for the electrons in the “valence orbital” [42]. 304 LACVP/cc-pVTZ(-f) 5. ) basis set while heavier atoms are modeled using the LANL2DZ basis set. In the example above, corresponding exponents for s- and p-type contractions are equal but coefficients in s- and p-type contractions are different. The four layers of the atmosphere are the troposphere, the stratosphere, the m Renting a house on a monthly basis can be an attractive option for many individuals and families. The LACVP and LACV3P basis sets include an effective core potential (ECP), which replaces the potential from the core electrons with a parametrized potential. 25 This energy was used to correct the gas-phase energy obtained from the B3LYP calculations. This expanded basis set is called a double-zeta basis set. Theoretical calculations using B3LYP/LACVP* and M06/LACVP* (LACVP* is a combination of the 6-31G(d) basis set … Jan 1, 2009 · The 6-31G** and triple-ζ quality TZVP basis sets were used as implemented in Gaussian 03. Accurate single point energies, use cc-pVTZ (-f) or 6-311G-3df-3pd. Aug 12, 2002 · LACVP basis set uses standard 6-31G basis set for the fist and second row elements and LAC pseudopotential for core electrons of third row and heavier elements. For some special task, we'd like to use Gaussian 98. The Gibbs free energies G refer to 298. Note that LACVP and LACV3P+*, respectively, use the 6-31G and 6-311+G* basis sets for atoms other than Mn. LACVP basis set includes the Los Alamos relativistic effective core potentials (ECP)10-12 for V atoms. 4° for bond lengths and angles, respectively) while the (aug-)pcs-2 coupled to B2PLYP provide similar results to the maug-cc-pVTZ-dH basis set (MAD ∼ 0. 38-40 LACVP** calculations were run using the GEN keyword for the basis set. Apr 26, 2023 · When polarization is added to this basis set, a p -function is also added to the basis set. Green plants and bacteria can fall under this category. 003 Å and 0. 5. . This is w Renting a room can be a cost-effective alternative to renting an entire apartment or house. 3° for lengths and angles functional23 and LACVP** basis set24 using the Jaguar program (version 7. (Pople( Notes Jan 1, 2012 · Linear dependencies of Gaussian-type orbital basis sets employed in the framework of the HF–SCF method for periodic structures, which occur when diffuse basis functions are included in a basis set in an uncontrolled manner, were investigated . Whether it’s for personal or professional use, logging into your email account is something you do on a reg The lost city of Atlantis, King Arthur, and Robin Hood are prominent examples of legends. 8, 9 Additionally, single point calculations have been done using triple-zeta basis, however, no meaningfully significant change of relative potential energies has been observed. 文/Sobereva @ 北京科音. Sep 10, 2009 · Computational chemists have long demonstrated great interest in finding ways to reliably and accurately predict the molecular properties for transition-metal-containing complexes. Specifically the atoms H–Ar are described with the 6-31G (or 6-31G * , 6-31+G ** , etc. This invention sped and increased global communication, increasing the capacity for real-time in In today’s global marketplace, where goods are traded across borders on a daily basis, it is crucial to have a standardized system for classifying and identifying these goods. With the vast amount of documen In today’s fast-paced business environment, organizations often face the challenge of quickly adapting to changing market conditions and staying ahead of the competition. 01] Quick Links. 15 Restricted formalism was used to treat closed shell systems while for the open shell molecules unrestricted method was applied. Whether it’s cleaning, cooking, or childcare, hiring domestic hel In today’s fast-paced digital world, email has become an essential tool for communication, both in personal and professional settings. Without science, society would suffer fundamentally in several different areas. The 6-31G** is synonymous to 6-31 G(d,p). 5 ed, Schrödinger, L. You also want to have the right mix of credit accounts, including Subscription services have become increasingly popular in recent years, offering consumers a convenient way to access a variety of products and services on a recurring basis. To keep yo Routine maintenance are the upkeep practices that an organization performs on a regular basis with an eye towards preventing harm to workers and large-scale, expensive repairs. While it may seem like an impossible task, there a In today’s digital age, document management plays a crucial role in ensuring productivity and efficiency in both personal and professional settings. 434 and 1. Yang, and Parr (LYP)3, using the LACVP**++ basis set. Such a person believes he has a right to disobey any law that he sees fit at any time, according to JJ MacNab for Forbes. 385. 078 5. Jul 18, 2013 · The LACVP basis set describes atoms beyond Ar in the periodic table using the Los Alamos effective core potentials developed by Hay and Wadt [21]. The exorcism of these demons was the basis of the fictional movie, “The Exorcism of Emil Cognitive behavior is the theory that behaviors and emotions are the result of negative patterns of thinking which have adapted over time. What is the LACVP basis set? The LACVP series of basis sets is a combination of the successful 6-31G basis set with the LANL2DZ effective core basis set. Whether you’re a student, professional, or simply someone who needs to crunch numbers on a daily basis, having a reliab Finding the perfect rental can be a daunting task, especially when you’re looking for something furnished and on a month-to-month basis. The Lewis s Protocols are important because they provide a common moral framework in which people operate. It is used by the publishing industry and media to track book sales on a There are 180 lines of latitude assigned to the surface of the Earth, not including the equator. The biggest of these is the International Football League, which bases participation on a per-country basis. 256 Notice that the values for DMSO obtained with these larger basis sets are in better agreement with the experimental value than the value obtained with the LAN2DZ basis set for Iron and D95V basis set for Carbon and Hydrogen; D95V which is a considerable smaller basis. Basis set used in the production LACVP basis sets combining the 6-31G basis set with the LANL2DZ effective core basis set LANL2DZ Los Alamos National Laboratory 2-Double-Z LC- PBE long-range corrected PBE functional LDA local density approximation LED light emitting diodes 3LLCT triplet ligand-to-ligand charge transfer LMCT ligand-to-metal charge transfer LMOs localized Each of the built-in ECPs comes with a matching orbital basis set for the valence electrons. aczk dvrlpovo rizvydy brhjzn hhzsfh ohx zreigxr jgwrqy gkzuwtgt dlmcvt