Keyword Reference #################################### The default values are given as an example below for each keyword of the ``%cc`` block. *********************************************** **Keyword descpriptions for** ``%cc`` **block** *********************************************** **cc_convergence**: ``Float`` Controls the desired convergence criteria for CCSD correlation energy. .. code-block:: shell cc_convergence 1.0e-10 **adc_convergence**: ``Float`` .. code-block:: shell adc_convergence 1.0e-6 **eom_convergence**: ``Float`` .. code-block:: shell eom_convergence 1.0e-6 **lambda_convergence**: ``Float`` .. code-block:: shell lambda_convergence 1.0e-6 **resp_convergence**: ``Float`` .. code-block:: shell resp_convergence 1.0e-10 **ucc_convergence**: ``Float`` .. code-block:: shell ucc_convergence 1.0e-7 **NRoots**: ``Integer`` .. code-block:: shell NRoots 2 **koopmans**: ``Logical`` .. code-block:: shell koopmans True **Opt**: ``Logical`` .. code-block:: shell Opt False **CCSD2** ``Logical`` .. code-block:: shell CCSD2 False **cc_restart** ``Integer`` .. code-block:: shell cc_restart 0 **real_ints** ``Logical`` .. code-block:: shell real_ints flase **CD_Threshold** ``Float`` .. code-block:: shell CD_Threshold 1e-5 **scf_guess_read** ``Logical`` .. code-block:: shell scf_guess_read False **remove_linear_dependency** ``Logical`` .. code-block:: shell remove_linear_dependency False **DoCore** ``Logical`` .. code-block:: shell DoCore False **DoCVS** ``Logical`` .. code-block:: shell DoCVS False **DoR3CVS** ``Logical`` .. code-block:: shell DoR3CVS False **DoR3OPT** ``Logical`` .. code-block:: shell DoR3OPT True **Debug** ``Logical`` .. code-block:: shell Debug False **DF** ``Logical`` .. code-block:: shell DF False **CVSMIN** ``Integer`` .. code-block:: shell CVSMIN 0 **CVSMAX**: ``Integer`` .. code-block:: shell CVSMAX 0 **CoreHole** ``Integer`` .. code-block:: shell CoreHole 0 **initial_eta** ``Float`` .. code-block:: shell initial_eta 0.0 **ita_step** ``Float`` .. code-block:: shell ita_step 0.001 **max_ita_iter** ``Integer`` .. code-block:: shell max_ita_iter 100 **Dolambda** ``Logical`` .. code-block:: shell Dolambda False **qed** ``Logical`` .. code-block:: shell qed False **Dopertrip** ``Logical`` .. code-block:: shell Dopertrip False **lambda_restart** ``Integer`` .. code-block:: shell lambda_restart 0 **printlevel** ``Integer`` .. code-block:: shell printlevel 0 **maxcore** ``Integer`` .. code-block:: shell maxcore 0 **ML** ``Logical`` .. code-block:: shell ML False **pct_occ_ex** ``Float`` .. code-block:: shell pct_occ_ex 0.0 **incore** ``Integer`` .. code-block:: shell incore 5 **DoADC2** ``Logical`` .. code-block:: shell DoADC2 False **reldipole** ``Logical`` .. code-block:: shell reldipole False **DumpEOM** ``Logical`` .. code-block:: shell DumpEOM False **DoNataux** ``Logical`` .. code-block:: shell DoNataux False **Natauxpct_ex** ``Integer`` .. code-block:: shell Natauxpct_ex 100 **Natauxthresh** ``Integer`` .. code-block:: shell Natauxthresh 0 **Natauxthresh_ex** ``Integer`` .. code-block:: shell Natauxthresh_ex 100 **Natauxthresh_bottleneck** ``Float`` .. code-block:: shell Natauxthresh_bottleneck 1e-1 **Natauxthresh_ex_bottleneck** ``Float`` .. code-block:: shell Natauxthresh_ex_bottleneck 1e-1 **nfr_h** ``Integer`` .. code-block:: shell nfr_h 3 **nfr_p** ``Integer`` .. code-block:: shell nfr_p 3 **fc** ``Logical`` .. code-block:: shell fc False **fc_no** ``Integer`` .. code-block:: shell fc_no -1 **noact** ``Integer`` .. code-block:: shell noact 1 **nvact** ``Integer`` .. code-block:: shell nvact 1 **DoACTCC** ``Logical`` .. code-block:: shell DoACTCC False **Gaunt** ``Logical`` .. code-block:: shell Gaunt False **Breit** ``Logical`` .. code-block:: shell Breit False **ssss** ``Logical`` .. code-block:: shell ssss True **custom_basis** ``Integer`` .. code-block:: shell custom_basis None **light_speed** ``Integer`` .. code-block:: shell light_speed None **DoLoc** ``Logical`` .. code-block:: shell DoLoc False **DIIS** ``Logical`` .. code-block:: shell DIIS True **NumProc** ``Integer`` .. code-block:: shell NumProc 1 **TCutPair** ``Float`` .. code-block:: shell TCutPair 1e-5 **TCutPNO** ``Float`` .. code-block:: shell TCutPNO 1e-6 **int_restart** ``Integer`` .. code-block:: shell int_restart 0 **cis_restart** ``Integer`` .. code-block:: shell cis_restart 0 **imds_restart** ``Integer`` .. code-block:: shell imds_restart [] **ext_e** ``Integer`` .. code-block:: shell ext_e None **pyberny_flag** ``Integer`` .. code-block:: shell pyberny_flag 0 **rootno** ``Logical`` .. code-block:: shell rootno False **max_space** ``Integer`` .. code-block:: shell max_space 100 **max_cycle** ``Integer`` .. code-block:: shell max_cycle 100 **x2c** ``Logical`` .. code-block:: shell x2c False **relcc** ``Logical`` .. code-block:: shell relcc False **ccsdnat** ``Logical`` .. code-block:: shell ccsdnat False **actspace_overide** ``Logical`` .. code-block:: shell actspace_overide False **act_cvir** ``Integer`` .. code-block:: shell act_cvir None **povo_can** ``Integer`` .. code-block:: shell povo_can None **splitfno** ``Logical`` .. code-block:: shell splitfno False **runmrcc** ``Logical`` .. code-block:: shell runmrcc False **symmetry** ``Logical`` .. code-block:: shell symmetry False **symmetry_subgroup** .. code-block:: shell symmetry_subgroup c1 **correction** ``Logical`` .. code-block:: shell correction False **splitorders** ``Integer`` .. code-block:: shell splitorders 1,2,3 **mpi** ``Logical`` .. code-block:: shell mpi False **scf_guess_read** ``Logical`` .. code-block:: shell scf_guess_read False **pic_change** ``Logical`` .. code-block:: shell pic_change **remove_linear_dependency** ``Logical`` .. code-block:: shell remove_linear_dependency False **povo** .. code-block:: shell povo None **povo_ex** .. code-block:: shell povo_ex None **omega** ``Integer`` .. code-block:: shell omega 0 **pytranf** ``Logical`` .. code-block:: shell pytranf False **dirac_complex** ``Logical`` .. code-block:: shell dirac_complex False **plotnat** ``Logical`` .. code-block:: shell plotnat False **plotnat_no** .. code-block:: shell plotnat_no [] **plotnto** ``Logical`` .. code-block:: shell plotnto False **plotnto_no** .. code-block:: shell plotnto_no [] **Triplet** ``Logical`` .. code-block:: shell Triplet False **DysonOrbPlot** ``Logical`` .. code-block:: shell DysonOrbPlot False **exdm** ``Logical`` .. code-block:: shell exdm True **tdm** ``Logical`` .. code-block:: shell tdm True **z_axis** ``Logical`` .. code-block:: shell z_axis False **x_axis** ``Logical`` .. code-block:: shell x_axis False **ucc_prop** ``Logical`` .. code-block:: shell ucc_prop False **fort** ``Logical`` .. code-block:: shell fort True **CD** ``Logical`` .. code-block:: shell CD False **ccpert_lambda** ``Logical`` .. code-block:: shell ccpert_lambda True **T3** ``Logical`` .. code-block:: shell T3 False **bulksize** ``Integer`` .. code-block:: shell bulksize 10 **dtype** ``Integer`` .. code-block:: shell dtype None **Pembed** ``Logical`` .. code-block:: shell Pembed False **shift_e** ``Integer `` .. code-block:: shell shift_e 0 **CD_Threshold** ``Float`` .. code-block:: shell CD_Threshold 1e-5 **active_atoms** .. code-block:: shell active_atoms **cpy** ``Logical`` .. code-block:: shell cpy False **cav_frequency** ``Integer`` .. code-block:: shell cav_frequency 0 **cav_lambda_x** ``Integer`` .. code-block:: shell cav_lambda_x None **cav_lambda_y** ``Integer`` .. code-block:: shell cav_lambda_y None **cav_lambda_z** ``Integer`` .. code-block:: shell cav_lambda_z None **x2c_type** .. code-block:: shell x2c_type x2camf By default, the x2c_type is x2camf. For model potential, the keyword is ``x2c_type x2cmp``. The spin-free x2c1e and spin-orbit x2c1e can be requested via ``x2c_type sf1e`` and ``x2c_type 1e``.