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分类	共搜索到 194 个相关话题(最多显示前5000个)	作者	最后发表

量子化学	请问molpro如何指定mp2fit辅助基组？ Theproblemoccursinindex_basis_set请问怎么指定mp2fit基组？另外为什么df-tddft计算要用到mp2fit基组？以下是我的输入文件：*,;print,orbitalsmemory,300,m;symmetry,nosym!...	luqing6879	2022-12-14 01:32
文献求助	Dual Basis Set Approach for Density Functional and Wave ... BenceHégely,PéterR.Nagy,andMihályKállayDualBasisSetApproachforDensityFunctionalandWaveFunctionEmbeddingSchemesJ.Chem.TheoryComput.201814(9),4600–4615...	yflchx	2021-09-02 07:23
文献求助	Extrapolating DFT Toward the Complete Basis Set Limit:... PeterKrausExtrapolatingDFTTowardtheCompleteBasisSetLimit:LessonsfromthePBEFamilyofFunctionalsJ.Chem.TheoryComput.2021inpresshttps:/doi.org/10.1021/acs.jctc.1c00542...	yflchx	2021-08-06 01:44
文献求助	Accuracy of DLPNO-CCSD(T):Effect of Basis Set and System ... IsoldeSandler,JunboChen,MackenzieTaylor,ShaleenSharma,JunmingHoAccuracyofDLPNO-CCSD(T):EffectofBasisSetandSystemSizeJ.Phys.Chem.A2021125(7),1553–1563...	yflchx	2021-05-06 01:38
计算模拟	Gaussian求助为何polar=DCSHG 和读取basis set的关键词gen无法... 最近想用polar=DCSHG关键词计算一下frequency-dependenthyperpolarizability，但是发现若用gen读取basisset的话，系统将无法正确识别basisset每个元素符号后面的“0”(本意是表示元素读取...	不行也得行	2021-03-22 01:39
第一性原理	请教关于CASTEP中 basis set 用CASTEP计算了TiO2表面CO2的吸附能，并进行了Mullikenchargeanalysis，审稿人给了这么一个修改意见：Mullikenchargesareknowntobestronglybasissetdependent.Havetheauthorscheckedonthat?...	0506nan	2021-03-22 09:47
文献求助	A set of f-polarization functions for pseudopotential basis ... Ehlers,A.W.;Boehme,M.;Dapprich,S.;Gobbi,A.;Hoellwarth,A.;Jonas,V.;Koehler,K.F.;Stegmann,R.;Veldkamp,A.;etal.Asetoff-...	DK之影	2021-01-27 08:06
计算模拟	gaussview结构优化的basis set选择问题我在做分子结构优化，基本上都是有机分子（CHON），但是在选择basisset的时候有疑问，请问各位这些的选择原则是啥？第一个选择，比如6-21G，6-31G，6-31G’，6-311G等，第二个选择，+和+，...	伟大的炸雀	2020-06-05 02:11
文献求助	A Restricted-Open-Shell Complete-Basis-Set Model Chemistry ARestricted-Open-ShellComplete-Basis-SetModelChemistryGeoffreyPFWood1,LeoRadom,GeorgeAPetersson,ErickaCBarnes,MichaelJFrisch,JohnAMontgomeryJrARestricted-Open-ShellComplete-...	yiyuguchen	2020-05-25 02:15
程序语言	这段F90代码如何用OpenMP并行运算？ theaugermatrixandallocatememorycalladd_csf_to_basis(asf_initial%csf_set,asf_cont%csf_set,&transition(i)%totalj_i,transition(i)%parity_i,index=ndx)if(auger_print_csf_scheme)...	rlafite	2019-05-03 09:23
文献求助	6-31G*basis set for atoms K through Zn 6-31GbasissetforatomsKthroughZnVitalyA.Rassolov,JohnA.Pople,MarkA.Ratner,andTheresaL.Windus6-31GbasissetforatomsKthroughZnTheJournalofChemicalPhysics1998109,1223-1230org/10....	蜀南_竹海	2018-01-09 01:12
文献求助	求助jcp一篇 [info1]M.P.deLara-Castellsinfo'.1.'][info2]Completebasissetextrapolationlimitforelectronicstructurecalculations:EnergeticandnonenergeticpropertiesofHeBrand...	kent1022	2017-12-10 03:32
招聘信息布告栏	辉瑞武汉研发中心诚招临床试验助理（内部推荐）急招！ RequestsetupofstudyteamSharePointspaces,grantaccesstotheteamandupdatefilesinSharePointfor...Trackandupdateallinformationonanongoingbasisper...	redkey65	2017-11-17 03:18
找工作	辉瑞武汉研发中心诚招临床试验助理（内部推荐）急招！ RequestsetupofstudyteamSharePointspaces,grantaccesstotheteamandupdatefilesinSharePointfor...Trackandupdateallinformationonanongoingbasisper...	redkey65	2017-11-17 03:48
职场人生	辉瑞武汉研发中心诚招临床试验助理（内部推荐）急招！ RequestsetupofstudyteamSharePointspaces,grantaccesstotheteamandupdatefilesinSharePointfor...Trackandupdateallinformationonanongoingbasisper...	redkey65	2017-11-17 03:06
文献求助	PRB论文1篇求助 schemesforabinitiototal-energycalculationsusingaplane-wavebasissetinfo'.2.'][info3]Phys.Rev.Binfo'.3.'][info4]1996info'.4.'][info5]54,11196-21118info'.5.']	zt_chem	2017-11-01 03:11
文献求助	求英文文章一篇 complexes:EvidenceofsmallbasissetsuperpositionerrorcomparedtoGaussianbasissetsinfo'.2.'][info3]《JournalofComputationalChemistry》info'.3.'][info4]2008info...	lxnsky227879	2017-10-29 10:43
招聘信息布告栏	辉瑞武汉研发中心诚招临床试验助理（内部推荐）急招！ RequestsetupofstudyteamSharePointspaces,grantaccesstotheteamandupdatefilesinSharePointfor...Trackandupdateallinformationonanongoingbasisper...	redkey65	2017-10-26 03:46
文献求助	求助 effectsofbasissetandelectroncorrelationonthestructureandstabilityofBe4andBe13info'.2.'][info3]ChemicalPhysicsLetters,info'.3.'][info4]1987info'.4.']...	yunke119	2017-09-24 11:41
导师招生	吉林大学理论化学研究所李吉来教授课题组2018年硕士生、博士生... Density-FunctionalandBasis-SetEffectsfortheDMSOReductaseCatalyzedOxo-TransferReactionJournalofChemicalTheoryandComputation2013,9,1799-1807.DOI:10.1021/ct...	tcclab	2017-09-05 11:02
文献求助	求全文一篇 obtainedfromdifferentprocedures:basissetandelectroncorrelationeffectsinfo'.2.'][info3]JournalofMolecularStructureTheocheminfo'.3.'][info4]1996info'.4.'][info...	fds1012	2017-08-29 04:14
绿色求助(高悬赏)	求论文一篇 [info1]EricM.Masinfo'.1.'][info2]Effectsofmonomergeometryandbasissetsaturationoncomputeddepthofwaterdimerpotentialinfo'.2.'][info3]TheJournalofChemical...	wjwang123	2017-05-18 04:55
文献求助	文献求助 B3-LYP,B3-PW91andMP2withtheSadlejpVTZelectricpropertybasissetinfo'.2.'][info3]TheorChemAccinfo'.3.'][info4](2001)info'.4.'][info5]105:413.info'.5.'][info6]...	二壮子小姐	2017-04-25 11:50
文献求助	文献求助 basisset:Assessingdensityfunctionaltheoryinfo'.2.'][info3]TheJournalofChemicalPhysicsinfo'.3.'][info4]2003info'.4.'][info5]119,3005(2003)info'.5.']	二壮子小姐	2017-04-24 09:07
量子化学	HUZINAGA BASIS SET基组网站请问有人在HUZINAGABASISSET基组网站上粘贴过基组吗？从这上面粘贴下来的基组怎么在UE里编辑？急求	梦幻情缘	2017-04-21 03:32