Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision		 Previous revision
the_mcscf_program_multi [2025/07/22 07:08] – typo dollthe_mcscf_program_multi [2026/02/27 07:29] (current) – [Structure of the input] werner
Line 34: Line 34:
 All sub-commands known to //MULTI// may be abbreviated by four letters. The input commands fall into several logical groups; within each group commands may appear in any order, but the groups must come in correct order. All sub-commands known to //MULTI// may be abbreviated by four letters. The input commands fall into several logical groups; within each group commands may appear in any order, but the groups must come in correct order.
  
-  * The program is invoked by the command ''MULTI'', ''MCSCF'', ''CASSCF'', or ''CASCI''.+  * The program is invoked by the command ''MULTI'', ''MCSCF'', ''CASSCF'', or ''CASCI''. The commands can be prepended by 'DF-' to use density fitting, which is strongly recommended for larger molecules. 
   * cards defining partitioning of orbitals spaces – ''%%OCC,FROZEN,CLOSED%%''   * cards defining partitioning of orbitals spaces – ''%%OCC,FROZEN,CLOSED%%''
   * general options (most commands not otherwise specified here)   * general options (most commands not otherwise specified here)
Line 140: Line 140:
 ''DYNW'',//dynfac//,''STATES=[MS2=//spin//,SYM=//sym//,STATE=//x-y//]'' ''DYNW'',//dynfac//,''STATES=[MS2=//spin//,SYM=//sym//,STATE=//x-y//]''
  
-The states in the weighting are given by the criterion in the square braket. It is also possible to select all symmetries, spins, and states by a star, e.g. SYM=*.  +The states in the weighting are given by the criterion in the square bracket. It is also possible to select all symmetries, spins, and states by a star, e.g. SYM=*.  
-Furthermore the brakets can be combined to set up multiple criterions, as shown in the example below. +Furthermore the brackets can be combined to set up multiple criteria, as shown in the example below. 
 During the dynamically weighting, only the weights of the selected states are adjusted while the weights of the other states are set to 1.0 before the normalization. During the dynamically weighting, only the weights of the selected states are adjusted while the weights of the other states are set to 1.0 before the normalization.
 The energy minimum for $\Delta E$ is determined within the dynamically weighted states.  The energy minimum for $\Delta E$ is determined within the dynamically weighted states. 
Line 593: Line 593:
 //key// may be ''DET'' or ''CSF'', and defaults to ''CSF''. If no ''CONFIG'' or ''SELECT'' card is given, the default is determinants (CASSCF). //key// may be ''DET'' or ''CSF'', and defaults to ''CSF''. If no ''CONFIG'' or ''SELECT'' card is given, the default is determinants (CASSCF).
  
-Note that state avering of different spin-states is only possible with Slater determinants, i.e. no ''CONFIG'' or ''SELECT'' must be given in this case.+Note that state averaging of different spin-states is only possible with Slater determinants, i.e. no ''CONFIG'' or ''SELECT'' must be given in this case.
  
 ==== Disabling the optimization ==== ==== Disabling the optimization ====
Line 819: Line 819:
 <code> <code>
 {multi; {multi;
-TRAN,none,DM;              ! skips the dipolmoment calculation+TRAN,none,DM;              ! skips the dipole moment calculation
 TRAN,ground,print_zero,EF; ! all electric field elements with the ground state are printed including zero values TRAN,ground,print_zero,EF; ! all electric field elements with the ground state are printed including zero values
 TRAN,state=2.1,MS2=0,QM;   ! quadrupole moments for the second singlet state in symmetry 1 TRAN,state=2.1,MS2=0,QM;   ! quadrupole moments for the second singlet state in symmetry 1
Line 847: Line 847:
   * **''%%TRAN2,MPOL%%''**   * **''%%TRAN2,MPOL%%''**
  
-will calculate expectation values and matrix elements of the mass polarization operator $P_e^2=-VELO^2$ which is one of the non-adabatic correction terms. The corresponding variables are %%MPOL%% and %%TRMPOL%%.+will calculate expectation values and matrix elements of the mass polarization operator $P_e^2=-VELO^2$ which is one of the non-adiabatic correction terms. The corresponding variables are %%MPOL%% and %%TRMPOL%%.
  
 ==== Saving the density matrix ==== ==== Saving the density matrix ====