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| many-body_expansion [2020/06/29 14:17] – rename disp.inp to disp.dat may | many-body_expansion [2023/10/19 14:15] – [Single calculation on 64 water molecules in periodic boundary conditions] may |
|---|
| | ====== Many-body expansion ====== |
| | |
| | ===== Compilation ===== |
| | |
| | To run ''MBE'' for large systems, the default maximum number of atoms must be increased. This can be done via configure. The maximum number that can be entered here is 1000. To increase this further the configure script must be modified. The default number of records should also be increased. This should typically be about 4 times the number of monomers in the system, as multipoles, polarizabilities and density-fitting information are held separate records for each monomer. |
| | |
| | ===== Units ===== |
| | |
| | All lengths in the input file should be given in Angstroms. |
| | |
| | ===== Incremental Monte-Carlo ===== |
| | |
| | * ''%%LMAX_M %%'' Angular momentum of multipoles to be used |
| | * ''%%LMAX_P %%'' Angular momentum of polarizabilities to be used |
| | * ''%%PRINT %%'' Level of information to output |
| | * ''%%IMCDUMP %%'' At end of a calculation dump various levels of information: $>=1$ dumps properties and one-body energies, $>=2$ dumps all two-body energies, $>=3$ all three-body energies |
| | * ''%%MAXLEV %%'' Maximum level of MBE. Default is to include dimers (=2). For IMC maximum is trimers. For a manybody analysis can go up to 5. |
| | * ''%%CUTOFF %%'' Distance within which to do QM calculations. For 3 body calculations, all dimer separations must be within this distance. |
| | * ''%%THRDENOV %%'' Distance within which to calculate the overlap for damping. By default the same as ''CUTOFF''. |
| | * ''%%MC %%'' Do a Monte-Carlo simulation if 1 ( Default 0) |
| | * ''%%MCMAX %%'' Maximum number of MC steps to perform |
| | * ''%%MCTEMP %%'' Temperature of a MC simulation |
| | * ''%%NPT %%'' Do a NPT simulation |
| | * ''%%PRESSURE %%'' Pressure for a NPT MC simulation |
| | * ''%%PRFREQ %%'' How often to print output during a MC simulation |
| | * ''%%RESFREQ %%'' How often to save restart information (may not work!) |
| | * ''%%ENG_PROC %%'' Name of energy procedure for all levels (if the same is to be used for all) |
| | * ''%%ENG_PROC1 %%'' Name of energy procedure for monomers |
| | * ''%%ENG_PROC2 %%'' Name of energy procedure for dimers |
| | * ''%%ENG_PROC3 %%'' Name of energy procedure for trimers |
| | * ''%%PROP_PROC %%'' Name of property procedure |
| | * ''%%RESTART %%'' If we are doing a restart (may not work) |
| | * ''%%DAMPING %%'' Use damping (Tang-Toennies with empirical factor of 1.94 by default) |
| | * ''%%DAMPFAC %%'' Empirical factor to use in damping function |
| | * ''%%DF_SET %%'' Density-fitting set to use in damping. Density damping is only switched on if this is specified |
| | * ''%%DF_CON %%'' Optional specification of ''CONTEXT'' for ''DF_SET'', e.g. ''JKFIT'' or ''MP2FIT''. ''JKFIT'' by default |
| | * ''%%DFMAXL %%'' Optional specification of maximum angular momentum functions to use in ''DF_SET'' |
| | * ''%%DENREC %%'' Location where density has been stored for calculating distributed multipoles |
| | * ''%%GEOM_LOC %%'' Location where geometry output from MC should be stored |
| | * ''%%ANALYSE %%'' Only do analysis and no calculation |
| | * ''%%RDF_TYPES %%'' Type of RDFs to calculate |
| | * ''%%RDF_VOL %%'' Volume for non-periodic RDF |
| | * ''%%RDF_NBIN %%'' Number of bins for RDF |
| | * ''%%RDF_DBIN %%'' Width of bin |
| | * ''%%RDF_EQ %%'' Number of equilibration steps to ignore when calculating RDF |
| | * ''%%MANYBODY %%'' Just do a many-body analysis. =1 does normal many-body analysis and =2 does full counterpoise corrected. |
| | * ''%%SCALTYPE %%'' Scale box before starting calculation. =A for side of box in Angstroms, =B for side of box in Bohr, =N for number density, =D for density in kg/m3 |
| | * ''%%SCALE %%'' Size of scaled box in whatever type has been specified in ''SCALTYPE'' |
| | * ''%%DTRANS %%'' Initial size of translational move in Angstrom |
| | * ''%%DROT %%'' Initial size of rotational move in degrees |
| | * ''%%DSTR %%'' Initial size of bond stretch in Angstrom |
| | * ''%%DBEND %%'' Initial size of bond angle bend in degrees |
| | * ''%%DBOX %%'' Initial size of box move in Angstroms (for NPT simulations) |
| | * ''%%DINTRA %%'' Bias for intramolecular moves (this plus ''DRIGID'' will be equal to one. ''DINTRA'' takes priority, if both specified) |
| | * ''%%DRIGID %%'' Bias for rigid-body moves (this plus ''DINTRA'' will be equal to one. ''DINTRA'' takes priority, if both specified) |
| | * ''%%DVOL %%'' Bias for volume moves versus molecular moves in NPT simulations |
| | * ''%%TARGINT %%'' Acceptance/rejection ratio target for intramolecular moves |
| | * ''%%TARGRIG %%'' Acceptance/rejection ratio target for rigid-body moves |
| | * ''%%TARGVOL %%'' Acceptance/rejection ratio target for volume moves in NPT simulations |
| | * ''%%MONFILE %%'' File to specify connectivity of system which overrides automatic connectivity subroutine. Should not be used with MC simulations, but OK for energy. |
| | * ''%%CHGFILE %%'' File to specify if any of the monomers are charged. |
| | * ''%%ANISODISP %%'' Are we using anisotropic dispersion integrals |
| | * ''%%DISPFILE %%'' File to specify dispersion coefficients or integrals, bohr for isotropic and anisotropic |
| | * ''%%INDMETH %%'' Method to use for self-consistent induction calculation. =0 don’t iterate, =1 iterate and use Ewald only on first iteration for PBC, =2 iterate and use Ewald at every step for PBC, =3 use Lanczos algorithm which uses Ewald on first iteration only. |
| | * ''%%ITNUM %%'' Starting value for the iteration number. |
| | * ''%%NBODY %%'' Include n-body energy (default =1) |
| | * ''%%CLASSICAL %%'' Include classical energies (default =1) |
| | * ''%%SWITCH %%'' Use a switching function. =0 no switching, =1 quintic splines switching, (=2 GAP switching) |
| | * ''%%PROPFILE %%'' File which contains multipoles and polarizabilities when doing a MaxLev=0 calculation, i.e. no QM calculations being done |
| | * ''%%DFPROC %%'' Name of density-fitting procedure when only model being used and properties being input. Done only once for each type of monomer |
| | * ''%%EXCH_K %%'' Factor by which to multiply the overlap to give the exchange energy |
| | * ''%%MANYBODY %%'' Do a many-body analysis on the system. =1 do normal MBE, =2 do MBE in basis of cluster, i.e. properly counterpoise-corrected |
| | * ''%%DMAMON %%'' Do a distributed multipole analysis on the whole system and also output the multipoles at the centres-of-mass of each monomer, due to contributions from that monomer only. Should be comparable to induced multipoles. |
| | * ''%%CLOSEST %%'' =$N$ Output the closest $N$ molecules (possibly within minimum image convention if PBC being used) to a molecule chosen at random. Useful for creating clusters |
| | * ''%%SUPERCELL %%'' Output a supercell specified as a string ’na:nb:nc’ using the PBC specifications, e.g. ''%%SUPERCELL=’1:1:1’%%'' creates an array of 8 of the original cells in a ’cubic’ arrangement |
| | * ''%%SUPERFILE %%'' File to which the supercell geometry is output |
| | |
| | ===== EWALD directive ===== |
| | |
| | * ''%%GAMMA %%'' Exponent of screening gaussian in Ewald summation |
| | * ''%%KCUT %%'' Cutoff radius for radius of k-vectors |
| | * ''%%RCUT %%'' Cutoff radius for real-space ewald |
| | * ''%%LCUT %%'' Cutoff for angular momentum in multipolar Ewald. Higher-order terms probably convergent in real-space radius |
| | * ''%%EPS %%'' Permittivity to use for surface term in Ewald |
| | |
| | ===== Examples ===== |
| | |
| | ==== Obtaining TDHF and UCHF dispersion coefficients ==== |
| | |
| | The example below demonstrates how to get T. Korona’s CC-SAPT program to output TDHF and UCHF dispersion coefficients. The UCHF coefficients are the relevant ones for an MP2 calculation. This example gives dispersion coefficients for water-water, ammonia-ammonia and water-ammonia. To use them in a calculation all of the integrals listed in the output for a given interaction should be put into a file in exactly the format they are output, i.e. four indices and an integral. This can then be read by the ''MBE'' program. |
| | |
| | <code - examples/h2o_nh3_disp.inp> |
| | memory,100,m |
| | if(NPROC_MPP.gt.1) then |
| | skipped |
| | end if |
| | |
| | gthresh,energy=1.d-10 |
| | ! don't use symmetry - can mess things up |
| | symmetry,nosym |
| | geometry={ |
| | H |
| | O 1 R |
| | H 2 R 1 A |
| | } |
| | R=0.966443838 Angstrom |
| | A=103.84335748 Degree |
| | |
| | gexpec,nspmlt3 |
| | ileden=0 |
| | iledenp=0 |
| | |
| | ! first call just sets up CCSAPT program |
| | dispgg=15 |
| | set,CC_NORM_MAX=50 |
| | basis=sto-3g |
| | hf;maxit,0 |
| | {ccsd,check=0 |
| | polari,nspmlt3 |
| | orbital,ignore_error=1;maxit,3 |
| | cprop,ccsapt=3} |
| | |
| | ! now calculate the dispersion integrals for water |
| | |
| | basis=avdz |
| | hf;save,scfa |
| | |
| | tdhf=tdhfa |
| | tdhfdisp=tdhfdispa |
| | {ccsd,check=0 |
| | polari,nspmlt3 |
| | orbital,ignore_error=1;maxit,3 |
| | cprop,ccsapt=5,dispcoef=dispgg,dispomega=0.3} |
| | |
| | |
| | ! calculate dispersion integrals for ammonia and mixed coefficient for NH3-H2O |
| | |
| | symmetry,nosym |
| | geometry={ |
| | N |
| | X1 N RX |
| | H1 N RNH X1 DUMB |
| | H2 N RNH X1 DUMB H1 DIHE 0 |
| | H3 N RNH X1 DUMB H1 -DIHE 0 |
| | } |
| | RX= 1.02 Angstrom |
| | RNH= 1.02071411 Angstrom |
| | DIHE= 120. Degree |
| | DUMB= 112.48619220 Degree |
| | ileden=0 |
| | iledenp=0 |
| | gexpec,nspmlt3 |
| | |
| | dispgg=15 |
| | set,CC_NORM_MAX=50 |
| | basis=sto-3g |
| | hf;maxit,0 |
| | {ccsd,check=0 |
| | polari,nspmlt3 |
| | orbital,ignore_error=1;maxit,3 |
| | cprop,ccsapt=3} |
| | |
| | basis=avdz |
| | hf;save,2050.2 |
| | |
| | tdhf=tdhfa |
| | tdhfdisp=tdhfdispa |
| | {ccsd,check=0 |
| | polari,nspmlt3 |
| | orbital,ignore_error=1;maxit,3 |
| | cprop,ccsapt=5,dispcoef=dispgg,dispomega=0.3} |
| | </code> |
| | ==== Many-body analysis of water hexamer ==== |
| | |
| | This example performs a many-body analysis of the water hexamer up to 3-body contributions. The routines go up to a maximum of 5-body contributions. By specifying ''MANYBODY=2'' a full counterpoise corrected many-body analysis would be done. |
| | |
| | <code - examples/water6_mbe.inp> |
| | skipped ! bug5219 |
| | PROC mbeeng |
| | {df-hf;start,atden} |
| | {df-lmp2,interact=1 |
| | enepart} |
| | ENDPROC |
| | |
| | ! input ensemble geometry |
| | symmetry,nosym |
| | orient,noorient |
| | geomtyp=xyz |
| | geometry={ |
| | 18 |
| | DF-LMP2/AVDZ ENERGY=-457.63602408 |
| | O -2.1233226309 -1.7688858791 0.1524109399 |
| | H -2.4367986815 -2.2103390376 0.9513842141 |
| | H -1.2045230633 -2.0982518768 0.0330050109 |
| | O 2.5947061994 -0.9537736740 0.1422730545 |
| | H 2.4193021370 0.0068583194 0.0266664332 |
| | H 3.1418238405 -1.0061708640 0.9356521604 |
| | O -2.5946186870 0.9534257806 -0.1546242536 |
| | H -3.1315700574 1.0016502753 -0.9551345770 |
| | H -2.4201260402 -0.0065436988 -0.0322861934 |
| | O 2.1219816165 1.7703156035 -0.1450981681 |
| | H 1.2027719526 2.0987725437 -0.0263944582 |
| | H 2.4388614383 2.2190153349 -0.9386745371 |
| | O -0.4725613825 2.7226532886 0.1512286611 |
| | H -0.7014891628 3.2160843341 0.9484803611 |
| | H -1.2168653397 2.0916787132 0.0293211623 |
| | O 0.4703934181 -2.7233099281 -0.1463373783 |
| | H 0.6968166194 -3.2213522313 -0.9414479081 |
| | H 1.2152177361 -2.0918266148 -0.0304245102 |
| | } |
| | basis,avdz |
| | {mbe,manybody=1,maxlev=3} |
| | </code> |
| | |
| | ==== Two-body-plus-polarization treatment of water hexamer ==== |
| | |
| | This demonstrates a many-body evaluation of the energy of the cluster using the long-range model for well-separated dimers and the polarization model for many-body (beyond two-body) effects. Two procedures are defined, one for the energy and one for the properties. Properties up to quadrupoles (''%%LMAX_M=2, LMAX_P=2%%'') are used. ''MBEENG'' and ''MBEPROP'' are the default names for these procedures and hence do not need to be specified on the input line. ''MAXLEV=2'' indicates that up to dimers should be calculated using ''MBEENG'' and within ''CUTOFF=4.5'' (in Angstroms). Isotropic dispersion coefficients of Wormer //et al.// are used by default for water. |
| | |
| | <code - examples/water6_mbe2.inp> |
| | skipped ! bug5219 |
| | PROC mbeeng !default procedure name |
| | {hf} |
| | ENDPROC |
| | |
| | PROC mbeprop !default procedure name |
| | {hf |
| | polarizability,nspmlt2} |
| | ENDPROC |
| | |
| | ! input ensemble geometry |
| | symmetry,nosym |
| | orient,noorient |
| | geomtyp=xyz |
| | geometry={ |
| | 18 |
| | Water hexamer |
| | O -2.1233226309 -1.7688858791 0.1524109399 |
| | H -2.4367986815 -2.2103390376 0.9513842141 |
| | H -1.2045230633 -2.0982518768 0.0330050109 |
| | O 2.5947061994 -0.9537736740 0.1422730545 |
| | H 2.4193021370 0.0068583194 0.0266664332 |
| | H 3.1418238405 -1.0061708640 0.9356521604 |
| | O -2.5946186870 0.9534257806 -0.1546242536 |
| | H -3.1315700574 1.0016502753 -0.9551345770 |
| | H -2.4201260402 -0.0065436988 -0.0322861934 |
| | O 2.1219816165 1.7703156035 -0.1450981681 |
| | H 1.2027719526 2.0987725437 -0.0263944582 |
| | H 2.4388614383 2.2190153349 -0.9386745371 |
| | O -0.4725613825 2.7226532886 0.1512286611 |
| | H -0.7014891628 3.2160843341 0.9484803611 |
| | H -1.2168653397 2.0916787132 0.0293211623 |
| | O 0.4703934181 -2.7233099281 -0.1463373783 |
| | H 0.6968166194 -3.2213522313 -0.9414479081 |
| | H 1.2152177361 -2.0918266148 -0.0304245102 |
| | } |
| | basis,avdz |
| | {mbe,maxlev=2,cutoff=4.5,lmax_m=2,lmax_p=2} |
| | </code> |
| | |
| | ==== Three-body-plus-polarization treatment of water hexamer ==== |
| | |
| | Same as previous but with ''MAXLEV=3'' so that trimers are also calculated using ''MBEENG''. Note that ''SWITCH=0'' has been used as no 3-body switching function has been implemented and ‘unswitched’ 3-body energies should not be mixed with ‘switched’ 2-body ones. |
| | |
| | <code - examples/water6_mbe3.inp> |
| | skipped ! bug5219 |
| | PROC mbeeng !default procedure name |
| | {hf} |
| | ENDPROC |
| | |
| | PROC mbeprop !default procedure name |
| | {hf |
| | polarizability,nspmlt2} |
| | ENDPROC |
| | |
| | ! input ensemble geometry |
| | symmetry,nosym |
| | orient,noorient |
| | geomtyp=xyz |
| | geometry={ |
| | 18 |
| | Water hexamer |
| | O -2.1233226309 -1.7688858791 0.1524109399 |
| | H -2.4367986815 -2.2103390376 0.9513842141 |
| | H -1.2045230633 -2.0982518768 0.0330050109 |
| | O 2.5947061994 -0.9537736740 0.1422730545 |
| | H 2.4193021370 0.0068583194 0.0266664332 |
| | H 3.1418238405 -1.0061708640 0.9356521604 |
| | O -2.5946186870 0.9534257806 -0.1546242536 |
| | H -3.1315700574 1.0016502753 -0.9551345770 |
| | H -2.4201260402 -0.0065436988 -0.0322861934 |
| | O 2.1219816165 1.7703156035 -0.1450981681 |
| | H 1.2027719526 2.0987725437 -0.0263944582 |
| | H 2.4388614383 2.2190153349 -0.9386745371 |
| | O -0.4725613825 2.7226532886 0.1512286611 |
| | H -0.7014891628 3.2160843341 0.9484803611 |
| | H -1.2168653397 2.0916787132 0.0293211623 |
| | O 0.4703934181 -2.7233099281 -0.1463373783 |
| | H 0.6968166194 -3.2213522313 -0.9414479081 |
| | H 1.2152177361 -2.0918266148 -0.0304245102 |
| | } |
| | basis,avdz |
| | {mbe,maxlev=3,cutoff=4.5,lmax_m=2,lmax_p=2,switch=0} |
| | </code> |
| | |
| | ==== Specifying isotropic dispersion coefficients ==== |
| | |
| | Similar to the example in Subsection [[many-body expansion#Two-body-plus-polarization treatment of water hexamer|Two-body-plus-polarization treatment of water hexamer]], but here we are specifying the isotropic dispersion coefficients which should be used. The ''%%DISPFILE %%'' variable specifies the file where these should be found. It should be a list of the relevant interactions and the $C_6$, $C_8$ and $C_{10}$ coefficients. For example\\ |
| | ''%%OH2:OH2 46.0 800.0 10000.0 %%''\\ |
| | \\ |
| | where molecules should be listed by elements of decreasing atomic mass. If a charged species is being used, the charge should be included in parentheses, e.g. ''%%F(-1) %%''. The file may contain interactions not relevant to the system under consideration, so a library of dispersion coefficients may be built up. The input file is |
| | |
| | <code - examples/water6_iso.inp> |
| | skipped ! bug5219 |
| | PROC mbeeng !default procedure name |
| | {hf} |
| | ENDPROC |
| | |
| | PROC mbeprop !default procedure name |
| | {hf |
| | polarizability,nspmlt2} |
| | ENDPROC |
| | |
| | ! input ensemble geometry |
| | symmetry,nosym |
| | orient,noorient |
| | geomtyp=xyz |
| | geometry={ |
| | 18 |
| | Water hexamer |
| | O -2.1233226309 -1.7688858791 0.1524109399 |
| | H -2.4367986815 -2.2103390376 0.9513842141 |
| | H -1.2045230633 -2.0982518768 0.0330050109 |
| | O 2.5947061994 -0.9537736740 0.1422730545 |
| | H 2.4193021370 0.0068583194 0.0266664332 |
| | H 3.1418238405 -1.0061708640 0.9356521604 |
| | O -2.5946186870 0.9534257806 -0.1546242536 |
| | H -3.1315700574 1.0016502753 -0.9551345770 |
| | H -2.4201260402 -0.0065436988 -0.0322861934 |
| | O 2.1219816165 1.7703156035 -0.1450981681 |
| | H 1.2027719526 2.0987725437 -0.0263944582 |
| | H 2.4388614383 2.2190153349 -0.9386745371 |
| | O -0.4725613825 2.7226532886 0.1512286611 |
| | H -0.7014891628 3.2160843341 0.9484803611 |
| | H -1.2168653397 2.0916787132 0.0293211623 |
| | O 0.4703934181 -2.7233099281 -0.1463373783 |
| | H 0.6968166194 -3.2213522313 -0.9414479081 |
| | H 1.2152177361 -2.0918266148 -0.0304245102 |
| | } |
| | basis,avdz |
| | {mbe,maxlev=2,cutoff=4.5,mc=0,lmax_m=2,lmax_p=2,anisodisp=0,dispfile='disp_iso.dat'} |
| | </code> |
| | |
| | and the required dispersion file is: |
| | |
| | <code - examples/disp_iso.dat> |
| | OH2:OH2 40.196 496.889 8263.5 |
| | </code> |
| | |
| | ==== Specifying anisotropic dispersion coefficients ==== |
| | |
| | Again this is controlled by the ''DISPFILE'' variable, but the file now has a different format. For each type of interaction three filenames should be specified. The first should contain the dispersion integrals and the second two the reference geometries at which they were calculated, e.g. |
| | |
| | <code> |
| | OH2:OH2 h2oh2odisp.dat h2o.xyz h2o.xyz |
| | </code> |
| | The geometries should be given in standard XYZ format. The input file is: |
| | |
| | <code - examples/water6_aniso.inp> |
| | skipped ! bug5219 |
| | PROC mbeeng !default procedure name |
| | {hf} |
| | ENDPROC |
| | |
| | PROC mbeprop !default procedure name |
| | {hf |
| | polarizability,nspmlt2} |
| | ENDPROC |
| | |
| | ! input ensemble geometry |
| | symmetry,nosym |
| | orient,noorient |
| | geomtyp=xyz |
| | geometry={ |
| | 18 |
| | Water hexamer |
| | O -2.1233226309 -1.7688858791 0.1524109399 |
| | H -2.4367986815 -2.2103390376 0.9513842141 |
| | H -1.2045230633 -2.0982518768 0.0330050109 |
| | O 2.5947061994 -0.9537736740 0.1422730545 |
| | H 2.4193021370 0.0068583194 0.0266664332 |
| | H 3.1418238405 -1.0061708640 0.9356521604 |
| | O -2.5946186870 0.9534257806 -0.1546242536 |
| | H -3.1315700574 1.0016502753 -0.9551345770 |
| | H -2.4201260402 -0.0065436988 -0.0322861934 |
| | O 2.1219816165 1.7703156035 -0.1450981681 |
| | H 1.2027719526 2.0987725437 -0.0263944582 |
| | H 2.4388614383 2.2190153349 -0.9386745371 |
| | O -0.4725613825 2.7226532886 0.1512286611 |
| | H -0.7014891628 3.2160843341 0.9484803611 |
| | H -1.2168653397 2.0916787132 0.0293211623 |
| | O 0.4703934181 -2.7233099281 -0.1463373783 |
| | H 0.6968166194 -3.2213522313 -0.9414479081 |
| | H 1.2152177361 -2.0918266148 -0.0304245102 |
| | } |
| | basis,avdz |
| | {mbe,maxlev=2,cutoff=4.5,mc=0,lmax_m=2,lmax_p=2,anisodisp=1,dispfile='disp.dat'} |
| | </code> |
| | |
| | The additional files that are required are: {{:examples:disp.dat}}, {{:examples:h2o_tip.xyz}} and {{:examples:h2o_tip_uchf.disp}}. |
| | |
| | ==== Using MP2 properties ==== |
| | |
| | As the example in Subsection [[many-body expansion#Two-body-plus-polarization treatment of water hexamer|Two-body-plus-polarization treatment of water hexamer]] but using MP2 properties. We have now also specified different procedures for monomer and dimer energies. This is important for correlated energies as the specifying the correct number of core orbitals is important. The examples require auxiliary files {{:examples:disp.dat}}, {{:examples:h2o_tip.xyz}} and {{:examples:h2o_tip_uchf.disp}}. |
| | |
| | <code - examples/water6_mp2.inp> |
| | skipped ! bug5219 |
| | PROC mbeeng1 |
| | core,1 |
| | {df-hf;start,atden} |
| | {df-lmp2,interact=1 |
| | pipek,delete=1 |
| | enepart} |
| | ENDPROC |
| | |
| | PROC mbeeng2 |
| | core,2 |
| | {df-hf;start,atden} |
| | {df-lmp2,interact=1 |
| | pipek,delete=1 |
| | enepart} |
| | ENDPROC |
| | |
| | PROC mbeprop |
| | core,0 |
| | {hf;start,atden |
| | polarizability,NSPMLT2} |
| | {mp2;dm,11000.2} |
| | ENDPROC |
| | |
| | ! input ensemble geometry |
| | symmetry,nosym |
| | orient,noorient |
| | geomtyp=xyz |
| | geometry={ |
| | 18 |
| | Water hexamer |
| | O -2.1233226309 -1.7688858791 0.1524109399 |
| | H -2.4367986815 -2.2103390376 0.9513842141 |
| | H -1.2045230633 -2.0982518768 0.0330050109 |
| | O 2.5947061994 -0.9537736740 0.1422730545 |
| | H 2.4193021370 0.0068583194 0.0266664332 |
| | H 3.1418238405 -1.0061708640 0.9356521604 |
| | O -2.5946186870 0.9534257806 -0.1546242536 |
| | H -3.1315700574 1.0016502753 -0.9551345770 |
| | H -2.4201260402 -0.0065436988 -0.0322861934 |
| | O 2.1219816165 1.7703156035 -0.1450981681 |
| | H 1.2027719526 2.0987725437 -0.0263944582 |
| | H 2.4388614383 2.2190153349 -0.9386745371 |
| | O -0.4725613825 2.7226532886 0.1512286611 |
| | H -0.7014891628 3.2160843341 0.9484803611 |
| | H -1.2168653397 2.0916787132 0.0293211623 |
| | O 0.4703934181 -2.7233099281 -0.1463373783 |
| | H 0.6968166194 -3.2213522313 -0.9414479081 |
| | H 1.2152177361 -2.0918266148 -0.0304245102 |
| | } |
| | basis,avdz |
| | {mbe,maxlev=2,cutoff=4.5,mc=0,lmax_m=2,lmax_p=2,eng_proc1='MBEENG1',eng_proc2='MBEENG2',anisodisp=1,dispfile='disp.dat'} |
| | </code> |
| | |
| | A second example is provided which produces more verbose output. |
| | |
| | <code - examples/water6_mp2_moreinfo.inp> |
| | skipped ! bug5219 |
| | PROC MBEENG1 |
| | core,1 |
| | {df-hf;start,atden} |
| | {df-lmp2,interact=1 |
| | pipek,delete=1 |
| | enepart} |
| | ENDPROC |
| | |
| | PROC MBEENG2 |
| | core,2 |
| | {df-hf;start,atden} |
| | {df-lmp2,interact=1 |
| | pipek,delete=1 |
| | enepart} |
| | ENDPROC |
| | |
| | PROC MBEPROP |
| | core,0 |
| | {hf;start,atden |
| | polarizability,NSPMLT2} |
| | {mp2;dm,11000.2} |
| | ENDPROC |
| | |
| | ! input ensemble geometry |
| | symmetry,nosym |
| | orient,noorient |
| | geomtyp=xyz |
| | geometry={ |
| | 18 |
| | Water hexamer |
| | O -2.1233226309 -1.7688858791 0.1524109399 |
| | H -2.4367986815 -2.2103390376 0.9513842141 |
| | H -1.2045230633 -2.0982518768 0.0330050109 |
| | O 2.5947061994 -0.9537736740 0.1422730545 |
| | H 2.4193021370 0.0068583194 0.0266664332 |
| | H 3.1418238405 -1.0061708640 0.9356521604 |
| | O -2.5946186870 0.9534257806 -0.1546242536 |
| | H -3.1315700574 1.0016502753 -0.9551345770 |
| | H -2.4201260402 -0.0065436988 -0.0322861934 |
| | O 2.1219816165 1.7703156035 -0.1450981681 |
| | H 1.2027719526 2.0987725437 -0.0263944582 |
| | H 2.4388614383 2.2190153349 -0.9386745371 |
| | O -0.4725613825 2.7226532886 0.1512286611 |
| | H -0.7014891628 3.2160843341 0.9484803611 |
| | H -1.2168653397 2.0916787132 0.0293211623 |
| | O 0.4703934181 -2.7233099281 -0.1463373783 |
| | H 0.6968166194 -3.2213522313 -0.9414479081 |
| | H 1.2152177361 -2.0918266148 -0.0304245102 |
| | } |
| | basis,avdz |
| | {mbe,maxlev=2,cutoff=4.5,mc=0,lmax_m=2,lmax_p=2,eng_proc1='MBEENG1',eng_proc2='MBEENG2',anisodisp=1,dispfile='disp.dat',print=3,imcdump=2} |
| | </code> |
| | |
| | ==== Mixed water–ammonia cluster ==== |
| | |
| | A mixed cluster of 10 water molecules and two ammonia molecules. There is now anisotropic dispersion information listed for multiple interactions. The dispersion file {{:examples:disp_h2o_nh3.dat}} specifies monomer reference geometries ({{:examples:h2o.xyz}} and {{:examples:nh3.xyz}}) and UCHF dispersion coefficients in {{:examples:h2o_nh3_uchf.dat}}, {{:examples:h2o_uchf.dat}} and {{:examples:nh3_uchf.dat}}. The geometry is specified in {{:examples:water10_ammonia2.xyz}} and the input file is below. |
| | |
| | <code - examples/water10_ammonia2.inp> |
| | skipped ! bug5219 |
| | memory,40,m |
| | |
| | PROC MBEENG1 |
| | core,1 |
| | {df-hf;start,atden} |
| | {df-lmp2,interact=1 |
| | pipek,delete=1 |
| | enepart} |
| | ENDPROC |
| | |
| | PROC MBEENG2 |
| | core,2 |
| | {df-hf;start,atden} |
| | {df-lmp2,interact=1 |
| | pipek,delete=1 |
| | enepart} |
| | ENDPROC |
| | |
| | PROC MBEPROP |
| | core,0 |
| | {hf;start,atden |
| | polarizability,nspmlt3} |
| | {mp2;dm,11000.2} |
| | ENDPROC |
| | |
| | symmetry,nosym |
| | geomtyp=xyz |
| | geometry=water10_ammonia2.xyz |
| | basis,avdz |
| | {mbe,maxlev=2,cutoff=4.5,lmax_m=3,lmax_p=3,damping=1,df_set='CC-PVTZ(D/P)',dispfile='disp.dat',eng_proc1='MBEENG1',eng_proc2='MBEENG2',switch=0} |
| | </code> |
| | |
| | ==== Single calculation on 64 water molecules in periodic boundary conditions ==== |
| | |
| | The ''PBC'' command specifies that periodic boundary conditions should be invoked. The ''ewald'' directive is also present so that periodic electrostatic and induction energies are included. Without this directive everything would simply be done in the minimum image convention. Damping is used and since a fitting set has been specified using ''DF_SET'', damping will be done using density overlap of monomers. The required auxiliary files for this example are: |
| | |
| | * dispersion files: {{:examples:disp.dat}}, {{:examples:h2o_tip.xyz}} and {{:examples:h2o_tip_uchf.disp}} |
| | * geometry: {{:examples:water64.xyz}} |
| | |
| | The input file is below. |
| | |
| | <code - examples/water64_pbc.inp> |
| | skipped ! bug5219 |
| | |
| | if(NPROC_MPP.gt.1) then |
| | skipped |
| | end if |
| | |
| | ! define the procedure to be run on the monomers |
| | |
| | PROC MBEENG1 |
| | core,1 |
| | {df-hf;start,atden} |
| | {df-lmp2,interact=1 |
| | pipek,delete=1 |
| | enepart} |
| | ENDPROC |
| | |
| | PROC MBEENG2 |
| | core,2 |
| | {df-hf;start,atden} |
| | {df-lmp2,interact=1 |
| | pipek,delete=1 |
| | enepart} |
| | ENDPROC |
| | |
| | PROC MBEPROP |
| | core,1 |
| | {hf;start,atden |
| | polarizability,nspmlt2} |
| | {mp2;dm,11000.2} |
| | ENDPROC |
| | |
| | |
| | ! input ensemble geometry |
| | symmetry,nosym |
| | orient,noorient |
| | geomtyp=xyz |
| | geometry=water64.xyz |
| | basis=avdz |
| | {pbc,latt_type='CUBIC',boxsize=12.4297299} |
| | {mbe,maxlev=2,print=1,lmax_m=2,lmax_p=2,cutoff=4.5,damping=1,DF_SET='CC-PVTZ(D/P)',eng_proc1='MBEENG1',eng_proc2='MBEENG2',dispfile='disp.dat',anisodisp=1 |
| | ewald} |
| | </code> |
| |