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- Amesp : Amateurish molecular electronic structure program. *
- Copyright (C) 2016 ; Author: YingFeng Zhang 3355196386@qq.com *
- Begin from 2016-03-09 . * ============================================================================
This is a molecular electronic structure program. It supports hf(rhf,uhf,rohf),mp2(rmp2,ump2),mp3(rmp3,ump3),cis,cid,cisd, tdhf,DFT(r,u,ro) : XAlpha,pbepbe,b3lyp,blyp,pbe1pbe,b3pw91,pw91pw91. Basis sets : sto-3g,3-21g,6-31g,6-311g. And you can draw density map,spin density map and molecular orbital with option key word den,sden or mobt. Before you use it, you need install gnuplot. Warning : It only supports H--Ca now,H--Ar for 6-311g.
Compile platform: Ubuntu 14.04.4 64bit Depends : gnuplot Lib : DFTxclib.F ; ftp://ftp.dl.ac.uk/qcg/dft_library/index.html Lebedev.F ; http://www.ccl.net/cca/software/SOURCES/FORTRAN/Lebedev-Laikov-Grids/ If you want to compile it ,you should install ifort. To read it begin from amesp.f90.
============================================================================= Parameter description:
4 0 1 sto-3g hf none out=3 maxcyc= 128 conver= 8 diis=on guess=atden
H -0.44129267 1.05026928 0.00000000 H -1.04129267 1.05026928 0.00000000 He 0.68976661 0.26032316 0.00000000 He 0.08976661 0.26032316 0.00000000
4 : The number of Atoms. 0 : Charge of the system. 1 : Spin Multiplicity.
sto-3g : basis sets.(sto-3g,3-21g,6-31g)
hf : method.[hf(rhf,uhf),rohf,mp2(rmp2,ump2),mp3(rmp3,ump3),cis,cid,cisd; DFT(r,u,ro):XAlpha,pbepbe,b3lyp,blyp,pbe1pbe,b3pw91,pw91pw91]
none : option[ hf(none,mobt,den,sden),dft((none,mobt,den,sden)),cis(nstat#conv) , tdhf(nstat#conv), none for another ]
out=0 : Print Energy out=1 : Print Molecular Orbital,Energy. out=2 : Print Molecular Orbital,Density,Full Mulliken population analysis, Gross orbital populations,Energy. out=3 : Print Overlap,Kinetic,N_E_Attract,Molecular Orbital,Density,Full Mulliken population analysis, Gross orbital populations,Energy. out=4 : Print Overlap,Kinetic,N_E_Attract,Molecular Orbital,Density,Full Mulliken population analysis, Gross orbital populations,Energy, Two-electron integral.
maxcyc= 128 : Maxcycle = 128 conver= 8 : Convergence = 10^(-8) diis=on : diis=on or diis=off guess=atden : guess=core or guess=atden
============================================================================= Other Programs:
amg : Transform amesp input file to gaussian input file or Transform gaussian input file to amesp input file. qcfc : Transform gaussian input file to other program's input file.
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