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| program_control [2025/10/14 08:47] – [Default Procedures] werner | program_control [2025/10/27 06:52] (current) – [Global Thresholds (GTHRESH)] werner |
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| With Molpro 2025.4 or later most of these procedures are obsolete and can be replaced by single line input using the ''run'' command. | With Molpro 2025.4 or later most of these procedures are obsolete and can be replaced by single line input using the ''run'' command, see section [[Quickstart|Simple Input]]. |
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| * **''GRADTOL''** Threshold for symmetry in gradient (default 1.d-6). | * **''GRADTOL''** Threshold for symmetry in gradient (default 1.d-6). |
| * **''THROVL''** Threshold for smallest allowed eigenvalue of the overlap matrix (default 1.d-8) | * **''THROVL''** Threshold for smallest allowed eigenvalue of the overlap matrix (default 1.d-8) |
| | * **''THRDLOV''** Threshold for removing linear dependent basis functions and orbitals |
| * **''THRORTH''** Threshold for orthonormality check (default 1.d-8) | * **''THRORTH''** Threshold for orthonormality check (default 1.d-8) |
| * **''THRPRINT''** Threshold for printing orbitals (thrprint=-1 : column-wise; thrprint=0 : row-wise, as in Molpro2015 and earlier versions ; thrprint $>0$: print only coefficients that are larger than the threshold together with labels (default: thrprint=0.25) | * **''THRPRINT''** Threshold for printing orbitals (thrprint=-1 : column-wise; thrprint=0 : row-wise, as in Molpro2015 and earlier versions ; thrprint $>0$: print only coefficients that are larger than the threshold together with labels (default: thrprint=0.25) |