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标题: Dalton编译-PBE0泛函的二次响应的问题 [打印本页]

作者
Author: 柒月小鱼 时间: 2018-1-19 16:41
标题: Dalton编译-PBE0泛函的二次响应的问题
本帖最后由柒月小鱼于 2018-1-19 20:28 编辑

各位老师好我在编译Dalton的时候 ./setup --fc=mpif90 --cc=mpicc --cxx=mpicxx -D CPP=-DDISABLE_XC_RESPONSE_SANITY_CHECK --prefix=$HOME/
加入-D CPP=-DDISABLE_XC_RESPONSE_SANITY_CHECK就解决了上次的问题但是现在计算连报错都没有直接死了（B3LYP泛函正常结束）我在Dalton论坛上粗略看了下没有得到什么信息但是在本论坛上看到有人用PBE0泛函计算磷光成功过希望知道的老师可以给下提醒

作者
Author: bomsaude 时间: 2018-1-19 18:34
如果是二级响应的话，按从Dalton2016的泛函文件看，pbe0只能算一级响应。

作者
Author: bomsaude 时间: 2018-1-19 19:18
本帖最后由 bomsaude 于 2018-1-19 11:37 编辑

用高斯计算的时候，似乎大家一般大都用b3lyp优化，但算磷光波长的时候，如果还用它一般都红移了，往往选M062x或其他HF成份高的泛函。Dalton算磷光我试了一下，似乎b3lyp也是低估跃迁发射能。要不你先试试camb3lyp。

其实，我也不懂，仅供参考。

作者
Author: 柒月小鱼 时间: 2018-1-19 20:34

bomsaude 发表于 2018-1-19 19:18
用高斯计算的时候，似乎大家一般大都用b3lyp优化，但算磷光波长的时候，如果还用它一般都红移了，往往选M06 ...

难过的是我高斯优化用的是PBE0 而现在Dalton我居然无法使用PBE0 所以很是纠结确实是在Dalton中B3LYP低估了跃迁发射能谢谢您的回复

作者
Author: bomsaude 时间: 2018-1-19 20:47

柒月小鱼发表于 2018-1-19 12:34
难过的是我高斯优化用的是PBE0 而现在Dalton我居然无法使用PBE0 所以很是纠结确实是在Dalton中B3LYP低估 ...

Dalton 2016

The following content is from file fun-gga.c

Functional B2TPLYPFunctional = GGA_FUNCTIONAL("B2TPLYP", 1, b2tplyp_read);
Functional MPW2PLYPFunctional = GGA_FUNCTIONAL("mPW2PLYP", 1, mpw2plyp_read);
Functional MPW2KPLYPFunctional  = GGA_FUNCTIONAL("mPW2KPLYP",  1, mpw2kplyp_read);
Functional B2GPPLYPFunctional = GGA_FUNCTIONAL("B2GPPLYP", 1, b2gpplyp_read);
Functional B2PIPLYPFunctional = GGA_FUNCTIONAL("B2PIPLYP", 1, b2piplyp_read);
Functional PBE0DHFunctional    = GGA_FUNCTIONAL("PBE0DH",    1, pbe0dh_read);
Functional XAlphaFunctional    = GGA_FUNCTIONAL("XAlpha",    3, xalpha_read);
Functional LDAFunctional       = LDA_FUNCTIONAL("LDA",       3, lda_read);
Functional SVWN5Functional    = LDA_FUNCTIONAL("SVWN5",    3, lda_read);    // SVWN5 aliases LDA
Functional SVWN3Functional    = GGA_FUNCTIONAL("SVWN3",    1, ldagauss_read);
Functional B2PLYPFunctional    = GGA_FUNCTIONAL("B2PLYP",    3, b2plyp_read);
Functional B3LYPFunctional    = GGA_FUNCTIONAL("B3LYP",    3, b3lyp_read);
Functional B3LYPgFunctional    = GGA_FUNCTIONAL("B3LYPg",    1, b3lypg_read);
Functional B3LYPGaussFunctional = GGA_FUNCTIONAL("B3LYPGauss", 1, b3lypg_read);
Functional B3P86Functional    = GGA_FUNCTIONAL("B3P86",    1, b3p86_read);
Functional B3P86gFunctional    = GGA_FUNCTIONAL("B3P86g",    1, b3p86g_read);
Functional B3PW91Functional    = GGA_FUNCTIONAL("B3PW91",    1, b3pw91_read);
Functional BHandHFunctional    = GGA_FUNCTIONAL("BHandH",    3, bhandh_read);
Functional BHandHLYPFunctional  = GGA_FUNCTIONAL("BHandHLYP",  3, bhandhlyp_read);
Functional B86VWNFunctional    = GGA_FUNCTIONAL("B86VWN",    1, b86vwn_read);
Functional B86LYPFunctional    = GGA_FUNCTIONAL("B86LYP",    1, b86lyp_read);
Functional B86P86Functional    = GGA_FUNCTIONAL("B86P86",    1, b86p86_read);
Functional B86PW91Functional = GGA_FUNCTIONAL("B86PW91", 1, b86pw91_read);
Functional BVWNFunctional    = GGA_FUNCTIONAL("BVWN",    3, bvwn_read);
Functional BLYPFunctional    = GGA_FUNCTIONAL("BLYP",    3, blyp_read);
Functional B1LYPFunctional    = GGA_FUNCTIONAL("B1LYP",    3, b1lyp_read);
Functional BP86Functional    = GGA_FUNCTIONAL("BP86",    1, bp86_read);
Functional BPW91Functional    = GGA_FUNCTIONAL("BPW91",    1, bpw91_read);
Functional B1PW91Functional    = GGA_FUNCTIONAL("B1PW91",    1, b1pw91_read);
Functional BWFunctional       = GGA_FUNCTIONAL("BW",       1, bw_read);
Functional BFWFunctional       = GGA_FUNCTIONAL("BFW",       1, bfw_read);
Functional CombineFunctional = GGA_FUNCTIONAL("Combine", 1, gga_key_read);
Functional DBLYPFunctional    = GGA_FUNCTIONAL("DBLYP",    1, dblyp_read);
Functional DBP86Functional    = GGA_FUNCTIONAL("DBP86",    1, dbp86_read);
Functional DBPW91Functional    = GGA_FUNCTIONAL("DBPW91",    1, dbpw91_read);
Functional EDF1Functional    = GGA_FUNCTIONAL("EDF1",    1, edf1_read);
Functional EDF2Functional    = GGA_FUNCTIONAL("EDF2",    1, edf2_read);
Functional GGAKeyFunctional    = GGA_FUNCTIONAL("GGAKey",    1, gga_key_read);
Functional G96VWNFunctional    = GGA_FUNCTIONAL("G96VWN",    1, g96vwn_read);
Functional G96LYPFunctional    = GGA_FUNCTIONAL("G96LYP",    1, g96lyp_read);
Functional G96P86Functional    = GGA_FUNCTIONAL("G96P86",    1, g96p86_read);
Functional G96PW91Functional = GGA_FUNCTIONAL("G96PW91", 1, g96pw91_read);
Functional G961LYPFunctional = GGA_FUNCTIONAL("G961LYP", 1, g961lyp_read);
Functional HCTHFunctional    = GGA_FUNCTIONAL("HCTH",    1, hcth_read);
Functional KMLYPFunctional    = GGA_FUNCTIONAL("KMLYP",    3, kmlyp_read);
Functional KT1Functional       = GGA_FUNCTIONAL("KT1",       1, kt1_read);
Functional KT2Functional       = GGA_FUNCTIONAL("KT2",       1, kt2_read);
Functional KT3Functional       = GGA_FUNCTIONAL("KT3",       1, kt3_read);
Functional LG1LYPFunctional    = GGA_FUNCTIONAL("LG1LYP",    1, lg1lyp_read);
Functional mPWVWNFunctional    = GGA_FUNCTIONAL("mPWVWN",    1, mpwvwn_read);
Functional mPWLYPFunctional    = GGA_FUNCTIONAL("mPWLYP",    1, mpwlyp_read);
Functional mPWP86Functional    = GGA_FUNCTIONAL("mPWP86",    1, mpwp86_read);
Functional mPWPW91Functional = GGA_FUNCTIONAL("mPWPW91", 1, mpwpw91_read);
Functional mPW91Functional    = GGA_FUNCTIONAL("mPW91",    1, mpwpw91_read); // mPW91 aliases mPWPW91
Functional mPW3PW91Functional = GGA_FUNCTIONAL("mPW3PW91", 1, mpw3pw91_read);
Functional mPW1PW91Functional = GGA_FUNCTIONAL("mPW1PW91", 1, mpw1pw91_read);
Functional mPW1KFunctional    = GGA_FUNCTIONAL("mPW1K",    1, mpw1k_read);
Functional mPW1NFunctional    = GGA_FUNCTIONAL("mPW1N",    1, mpw1n_read);
Functional mPW1SFunctional    = GGA_FUNCTIONAL("mPW1S",    1, mpw1s_read);
Functional OVWNFunctional    = GGA_FUNCTIONAL("OVWN",    1, ovwn_read);
Functional OLYPFunctional    = GGA_FUNCTIONAL("OLYP",    1, olyp_read);
Functional OP86Functional    = GGA_FUNCTIONAL("OP86",    1, op86_read);
Functional OPW91Functional    = GGA_FUNCTIONAL("OPW91",    1, opw91_read);
Functional PBE0Functional    = GGA_FUNCTIONAL("PBE0",    1, pbe0_read);
Functional PBE1PBEFunctional = GGA_FUNCTIONAL("PBE1PBE", 1, pbe0_read);
Functional PBE0PBEFunctional = GGA_FUNCTIONAL("PBE0PBE", 1, pbe0_read);
Functional PBEFunctional       = GGA_FUNCTIONAL("PBE",       1, pbe_read);
Functional PBEPBEFunctional    = GGA_FUNCTIONAL("PBEPBE",    1, pbe_read);
Functional revPBEFunctional    = GGA_FUNCTIONAL("revPBE",    1, revpbe_read);
Functional RPBEFunctional    = GGA_FUNCTIONAL("RPBE",    1, rpbe_read);
Functional mPBEFunctional    = GGA_FUNCTIONAL("mPBE",    1, mpbe_read);
Functional PW91Functional    = GGA_FUNCTIONAL("PW91",    1, pw91_read);
Functional PW91VWNFunctional = GGA_FUNCTIONAL("PW91VWN", 1, pw91vwn_read);
Functional PW91LYPFunctional = GGA_FUNCTIONAL("PW91LYP", 1, pw91lyp_read);
Functional PW91P86Functional = GGA_FUNCTIONAL("PW91P86", 1, pw91p86_read);
Functional PW91PW91Functional = GGA_FUNCTIONAL("PW91PW91", 1, pw91_read);
Functional XLYPFunctional    = GGA_FUNCTIONAL("XLYP",    1, xlyp_read);
Functional X3LYPFunctional    = GGA_FUNCTIONAL("X3LYP",    1, x3lyp_read);

作者
Author: 柒月小鱼 时间: 2018-1-19 21:15

bomsaude 发表于 2018-1-19 20:47
Dalton 2016

The following content is from file fun-gga.c

您好我刚刚查了一下没看到您这个文件是从哪里来的请问您GGA_FUNCTIONAL("B3LYP", 3, b3lyp_read); GGA_FUNCTIONAL("PBE0", 1, pbe0_read)
其中的3和1是指代具有和不具有二次响应么麻烦您了

作者
Author: ggdh 时间: 2018-1-21 00:46

柒月小鱼发表于 2018-1-19 21:15
您好我刚刚查了一下没看到您这个文件是从哪里来的请问您GGA_FUNCTIONAL("B3LYP", 3, b3lyp_read); ...

B1LYP       3
B2PLYP       3
B3LYP       3
B86x       3
Becke       3
BHandH       3
BHandHLYP    3
BLYP       3
BVWN       3
Camb3lyp    3
KMLYP       3
LDA          3
LYP          3
pbex       3
Slater       3
SVWN5       3
WL90c       3
XAlpha       3

作者
Author: 柒月小鱼 时间: 2018-1-21 11:07

ggdh 发表于 2018-1-21 00:46
B1LYP       3
B2PLYP       3
B3LYP       3

谢谢老师确实只有3才能对应与二次响应这个PBEX在我的fun-gga.c中没有看到只是在于fun-gga.c并列的文件中有pbex/pbec这两种成分
PBE0 a hybrid functional of Perdew, Burke and Ernzerhof with 0.25 weight of exact exchange, 0.75 of PBEx exchange functional and the PBEc correlation functional .
Combine HF=0.25 PBEx=0.75 PBEc=1

作者
Author: 凉白开 时间: 2019-7-28 20:13

ggdh 发表于 2018-1-21 00:46
B1LYP       3
B2PLYP       3
B3LYP       3

你好，我想问一个问题，Dalton里计算SOC是不是只有一些泛函用到了二次响应的方法，比如列的这些，而有些泛函没用用到二次响应的方法呢？

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