polymer

Gaussian-basis-set ab initio molecular-orbital and density-functional methods for molecules and crystals of one-, two-, or three-dimensional periodicity (two- and three-dimensional capabilities are untested). For molecules and helical polymers, supported methods are

• HF energy and gradients at zero & nonzero temperature
• DFT energy and gradients at zero & nonzero temperature
• MP2
• GF2
• CCSD
• CIS & CIS-GF2
• TDHF
• TDDFT

For molecules only, additionally

• General-order MP at zero & nonzero temperature
• General-order CI
• General-order CC
• General-order EOM-CC
• General-order IP/EA EOM-CC
• General-order hole/particle CI
• General-order GF
• Grid-based HF
• Grid-based MP2
• OEP & TDOEP
• Dynamic polarizability at TDHF, TDDFT or TDOEP

author

This software has been developed by So Hirata ([email protected]) with financial support from National Science Foundation and Department of Energy, Office of Science.

how to compile

Modify MPI Fortran90 compiler and compile options in "Makefile," and then

 $ cd src
 $ make

When pmodules.f90 is modified,

 $ cd src
 $ make clean
 $ make

how to execute interactively

Modify directory information in "debug," and then

 $ cd data
 $ debug input nprocs > output &

how to submit a batch job

Modify directory information in "release" and "releasescript," and then

 $ cd data
 $ release input nprocs

input keywords

Mandatory input in bold letters.

• GEOMETRY (atomic symbol X, Y, Z coordinates; X 0.0 0.0 0.0 as terminating line)
• JOBNAME (checkpoint file with the same name will be read)
• BASISSET (cc-pVDZ, 6-31Gss, etc.)
• PERIOD (X, Y, Z lattice constants)
• HELIX (helical angle in degrees)
• CHARGE (integer electric charge)
• KPOINTS (X, Y, Z numbers of k points per reciprocal unit cell; 0 0 0 for a molecular calculation)
• JOBTYPE (0 = single point; 1 = gradient; 2 = geometry optimization)
• UNITS (BOHR or ANGSTROM)
• PRINT (0 = default; 1 = verbose; 2 = debug)
• CUTOFF1 (Namur short-range cutoff)
• CUTOFF2 (Namur long-range cutoff)
• INTTOL (two-electron integrals tolerance)
• SCFCYCLES (maximum number of SCF cycles)
• SCFCONV (SCF convergence criterion)
• SCFRELAX (damping parameter for SCF density matrix)
• DIIS (SCF DIIS order)
• AUXILIARY (auxiliary basis set for RI approximation)
• MULTIPOLE (0 = off; 1 = dipole)
• HFEXCHANGE (HF exchange mixing ratio)
• SLATER (Slater exchange mixing ratio)
• VWN (Vosko-Wilk-Nusair5 correlation mixing ratio)
• BECKE88 (Becke88 exchange mixing ratio)
• LYP (Lee-Yang-Parr correlation mixing ratio)
• MP2 (MP2 correlation mixing ratio)
• DIRECT (T = direct algorithm for two-electron integrals; F = disk-based algorithm)
• MAXDISK (disk space)
• FROZENCORE (number of frozen cores; -1 = 1s cores frozen)
• MAXMEMORY (memory space)
• CUTOFF3 (super-long-range cutoff for asymptotic expansion)
• VAPPROX (RI V algorithm)
• SAPPROX (RI S algorithm)
• DYSON (T = frequency-dependent self-energy; F = frequency-independent self-energy)
• RI_SCF (T = RI SCF)
• RI_MP2 (T = RI MP2)
• THEORY (HF; SNULL; BNULL; SVWN; BLYP; SLYP; BVWN; B3LYP; MP2FC; MP2FULL)
• CIS_ROOTS (number of CIS roots sought)
• RPA_ROOTS (number of TDHF roots sought)
• DAVIDSON (trial vector CI convergence criterion)
• SINGLET (T = singlet excited states sought)
• TRIPLET (T = triplet excited states sought)
• OPTCONV (geometry optimization convergence criterion)
• GDIIS (Geometry DIIS order)
• CISQP (T = CIS-GF2 approximation)
• QPBANDS (number of GF2 bands sought)
• DYSONDAMP (damping parameter for iterative solution of Dyson equation)
• OEP (T = OEP calculation)
• MP2KJOBS (start k point in partial MP2 calculation)
• MP2KJOBE (end k point in partial MP2 calculation)
• HIGHMP (end perturbation order of general-order MP)
• HIGHCIS (start CI order of general-order CI)
• HIGHCIE (end CI order of general-order CI)
• HIGHCCS (start CC order of general-order CC)
• HIGHCCE (end CC order of general-order CC)
• CCDIIS (CC DIIS order)
• FROZENVIRT (number of frozen virtuals)
• HIGHCIROOT (number of excited states sought in general-order CI; >=999 full diagonalization)
• EOMORDERS (start EOM-CC order of general-order EOMCC)
• EOMORDERE (end EOM-CC order of general-order EOMCC)
• EOMROOT (number of excited states sought in general-order EOM-CC; >=999 full diagonalization)
• IP (T = hole-particle CI or IP-EOM-CC)
• EA (T = particle-hole CI or EA-EOM-CC)
• CCCONV (CC convergence criterion)
• CCRELAX (damping parameter for iterative solution of CC)
• CCALG (1 = H exp(T) algorithm; 2 = exp(-T) H exp(T) algorithm)
• XCC (T = expectation-value CC)
• CCPTROOT (number of EOM-CCPT excited states sought)
• CICONV (CI convergence criterion)
• CCPTCONV (EOM-CCPT convergence criterion)
• SPHERICAL (T = spherical d,f; F = Cartesian d,f)
• CCTHEORY (CCD; LCCD; CCSD; LCCSD; QCISD; D123; D45)
• OEPALG (1 = V; 2 = S; 3 = Slater; 4 = KLI)
• SLATER51 (T = Slater potential calculation)
• KLI (T = Krieger-Li-Iafrate potential calculation)
• POTDUMP (-1 = dump xc potential)
• DENDUMP (-1 = dump density)
• KERNEL_HF (HF exchange kernel mixing ratio)
• KERNEL_S (Slater exchange kernel mixing ratio)
• KERNEL_VWN (Vosko-Wilk-Nusair5 correlation kernel mixing ratio)
• KERNEL_B88 (Becke88 exchange kernel mixing ratio)
• KERNEL_LYP (Lee-Yang-Parr correlation kernel mixing ratio)
• RADIAL (radial grid points per atom)
• ANGULAR (angular Lebedev grid points per atom)
• AC (T = asymptotic correction to the xc potential)
• KERNEL_OEP (OEP exchange kernel mixing ratio)
• LINDEP (basis set linear dependency threshold)
• POLAR (T = dynamic polarizability calculation)
• OMEGA (frequency for dynamic polarizability and GF)
• POLARALG (1 = Pople-type trial vectors in dynamic polarizabiity; 2 = Pople-Davidson-type; 3 = Gauss-Chevyshev Pople-type; 4 = Gauss-Chebyshev Pople-Davidson-type )
• POLARX (T = xx polarizability)
• POLARY (T = yy polarizability)
• POLARZ (T = zz polarizability)
• SOS (T = Sum-over-states approximation in dynamic polarizabiity)
• RELATIVITY (deprecated) (T = relativistic full CI)
• SINANOGLU (T = Becke-grid-based MP2 calculation)
• SALG (1 = 7-point linear radial grid in Becke-grid-based MP2; 2 = 2-point linear; 3 = 7-point log; 4 = 2-point log; 5 = 7-point Becke; 6 = 2-point Becke)
• SINGULAR (SVD threshold for OEP)
• HIGHGF (end order of general-order GF)
• TEMP (temperature in K)
• MODULO (integer n in modulo-n approximation)
• NGRID (deprecated) (number of Cartesian grid points in Cartesian grid-based HF & MP2)
• DELTAH (deprecated) (grid spacing in Cartesian grid-based HF & MP2)
• GEMINAL (F12 = Slater-type correlation factor in Becke-grid-based MP2; R12 = linear correlation factor)
• LMAX (angular momentum quantum number of spherical harmonic basis in Becke-grid-based MP2)
• MBGFALG (1 = recursion 1 & $\lambda$ variation; 2 = recursions 1 & 2; 3 = recursions 1 & 2 & 3; -1 = recursion 1 $\omega$ scan; 4 = recursions 1 & 2 & 3 & $\lambda$ variation; 99 = exact; -99 = exact scan; 999 = exact all poles & residues)
• MP2ALG (1 = fast big memory; 2 = medium speed medium memory; 3 = slow small memory)
• DIAGONAL (T = diagonal approximation to self-energy)
• DYSONCONV (GF convergence criterion)