Index
***link- 2nd Order Vibrational Perturbation Theory link
ACPFlinkACTIVElinkAIMSlinkALTERNlinkANGULARlinkAOINTlinkAQCClink- arrays link
ASYMPlink- Atomic mass link
- AVAS link
- basis
BASISlink- basis set link
- BCCD link
- BDCD link
BMATlink- BQVCCD link
- BQVCCD(T) link
BRUECKNERlinkCAHFlinkCANONICALlinkCANORBlinkCAS-CIlinkCASPROJlink- CASPT2-F12 link
CASVBlink- CCSD link
- CCSD-F12 link
CCSD(T)linkCEPAlinkCHARGElink- CI link
CIlinkCIGUESSlinkCI-PROlinkCIREClink- CIS link
CISlink- CISD link
CISDlinkCIWEIGHTSlinkCLEARlinkCLEARALLlink- Cluster correction link
COEFFSlink- , (comma) link
- ! (comments in input) link
COMPRESSlinkCONFIGlinkCONICALlinkCOORDlink- coordinates link
COPTlink- COSMO link
COUNTERPOISElink- counterpoise calculation
- automatic link
COUPLEDlink- Cowan-Griffin link
- CPHF link
CPMCSCFlinkCPPlink- CPROP link
- CRD link
CRITlink- CUBE link
CUTlink- Darwin link
- Databases link
- Davidson correction link
- DCSD link
- DCSD-F12 link
DDRlink- Default procedures link
DELOCALlinkDELSTRUClinkDEMClink- Density fitting link
- Density matrices link
- DF-LMP2 link
- DF-MP2 link
- DF-MP2-F12 link
DF-RKSlink- DF-RMP2-F12 link
- DFT link
DFTBLOCKlink- TDDFT link
DFTDUMPlink- DFT Embedding link
DFTFACTORlinkDFTTHRESHlinkDF-UKSlinkDHlink- Diabatization link
Difference gradientslinkDIPlinkDIP+link- dipole field link
- DISPCORR link
- dispersion correction link
- distributed multipole analysis link
DMAlinkDOlink- DO loops link
DONTlink- dual basis sets link
DUMMYlinkDUMMY-ATOMlinkDUMPlink- Dynamics link
ECPlink- ECP
- library link
- effective core potential link
- Electronic-vibrational spectra link
ELSEIFlinkENDDOlinkENDIFlink- ; (end of input record) link
ENDZlink- EOM-CCSD link
EOMPARlinkEOMPRINTlinkERASElinkEVSPEClink- Examples link
EXCHANGElinkEXPEC2link- Explicit correlation link
- Explicitly correlated methods link
- Expressions link
- Extended PES generator link
EXTRAlink- extrapolate link
- EXX link
FCIlinkFCONlinkFIELDlinkFIELD+linkFILElink- Files link
FIRST-ORDERlinkFIXORBlinkFIXSTRUClink- FMS link
FOlinkFORCElink- fractional orbital occupation link
- Franck-Condon calculations link
- Franck-Condon factors link
FREEZElinkFREQUENCIESlink- frequencies link
- energy variables link
FULLlink- Full CI link
G1link- Gaussian link
GDIRECTlinkGENERALlink- geometry link
GEOMETRYlink- geometry optimization link
GEXPEClinkGOTOlinkGPARAMlinkGPRINTlinkGRADTYPlinkGRIDlinkGRIDGRADlinkGRIDPRINTlinkGRIDSAVElinkGRIDSYMlinkGRIDTHRESHlink- Grid to grid transformations link
GTHRESHlinkGUESSlinkHAMILTONIANlink- Help link
HESSlinkHESS\_EIGlinkHESSELEMlink- HESSIAN link
- hessian link
HESSIANlinkHFlinkHF-SCFlink- Hints link
- ibba link
IFlink- IF blocks link
- Imported hamiltonian link
INACTIVElink- Indexed Variables link
INDIVIDUALlinkINITlink- input format link
- input structure link
INSTANTONlink- Integral-direct link
- integrals link
INTOPTlink- Intrinsic functions link
- intrinsic reaction coordinate link
- Introductory examples link
IPOLlinkIPRINTlink- IRC link
IRREPSlink- Isotope mass link
- Keywords link
KSlink- ksrpa link
KS-SCFlinkLABELlinkLATTICElink- LCC2 link
- LCCSD link
- LDCSD link
LDF-HFlink- LHF link
- libmol link
- LIBMOL link
- library link
LIMITlinkLINEARlinkLINESEARCHlink- LMP2 link
LOCALlink- Local correlation link
- Local Hartree-Fock link
LOCALIlink- Localization space link
LOCAOlinkLOCORBlink- loops link
LQUANTlink- LT-DF-LCC2 link
- Macros in string variables link
MASSlink- Mass-velocity link
- Matrix operations link
MATROPlinkMAXDAVlink- MCSCF link
- MCSCF hessian link
MEMORYlink- Memory allocation link
MERGElinkMETHODlink- Minimize link
MOLDENlinkmolprolink- Molpro2000 link
- Molpro2002 link
- Molpro2006.1 link
- Molpro2008.1 link
- Molpro2009.1 link
- Molpro2012.1 link
- Molpro2015.1 link
- Molpro2018.1 link
- Molpro2019.2 link
- Molpro98 link
- molpro\_basis link
- Molpro help link
MOVElink- MP2 link
- MP2C link
- MP2 coupled link
- MP2-F12 link
- MP2-R12 link
- MP3 link
- MP4 link
- MPP link
- MPP systems link
- MRCI link
MRCIlink- MRCI-F12 link
MRCI-F12link- Mulliken analysis link
MULTIlink- multireference PT link
- Natural Bond Orbital analysis link
NELEClink- NEVPT2 link
- NLDFT link
NOCASPROJlinkNOENESTlinkNOEXClinkNOEXTRAlinkNOGPRINTlinkNOGRIDSAVElinkNOGRIDSYMlinkNONLINEARlink- nonlocal DFT link
NONUCLEARlinkNOORDERlinkNOPAIRlinkNOSINGLElinkNOSYMPROJlink- Numerical gradients link
NUMHESlink- ODCD link
- OEP link
OFFDIAGlinkOFFSETlinkOPENlinkOPTGlinkOPTIMlink- OQVCCD link
- OQVCCD(T) link
ORBlinkORBITlink- orbital localization link
- orbital manipulation link
- orbitals
- Orbitals link
- orbital spaces link
ORBPERMlinkORBRELlinkORTHCONlinkPAIRlink- Parallel link
PARAMlink- PES generators link
PESTRANSlink- Plotting link
PLUGINlink- Plugins link
- Polarizabilities link
POLARIZABILITYlinkPOLYlink- Polynomial representations link
POPlink- population analysis link
POTENTIALlink- Potential energy surfaces link
PROClink- program structure link
- properties link
PROPERTYlink- pseudopotential link
PUNCHlinkPUTlink- QCI link
QCIlink- QM/MM link
QUADlinkQUAD+link- quadrupole field link
- QVCCD link
RADIALlinkRADIUSlink- random-phase approximation link
RANGEHYBRIDlink- Rates link
- RCCSD link
- RDCSD link
- RDCSD-F12 link
- reaction path link
READlinkREADPUNlinkREADVARlink- records link
REFlink- References link
REFSTATElinkRELlink- Relativistic corrections link
RELAXlinkRHFlinkRHF-SCFlink- RI-MP2 link
- Ring polymers link
RKSlinkRKS-SCFlink- RMP2-F12 link
ROOTlinkROTATEAlink- RPA link
- RS2 link
RS2linkRS2Clink- RS3 link
RS3link- Running {Molpro} link
SADDLElinkSAMClink- SAPT link
SCALElink- SCF link
SCHMIDTlinkSCORRlink- SCS-MP2 link
SECOND-ORDERlinkSERVICElinkSETlinkSHOWlinkSOlink- sorted integrals link
SO-SCIlinkSPECIALlink- Special Variables link
SPINlinkSPINBASISlinkSTATUSlink- String variables link
STRONGlinkSTRUClink- Summary of keywords link
SUPER-CIlinkSURFlinkSYMlinkSYMELMlink- symmetry link
SYMPROJlink- System variables link
TABLElink- Tables link
- TDDFT link
- TDHF link
- TDKS link
THERMOlink- The VCI Program link
- The vibrational MP2 program link
- The vibrational multi-reference CI program link
- The VIBSTATE Program link
- The VMCSCF Program link
- The VSCF Program link
THRlink- time-dependent density-functional theory link
TRANlinkTRAN2linkTRANHlink- Transformation of the coordinate system link
TRNINTlinkTRUSTlink- Tunnelling splittings link
UC-AHlink- UCCSD link
- UCCSD-F12 link
- UDCSD link
- UDCSD-F12 link
UHFlinkUHF-SCFlinkUKSlinkUKS-SCFlinkUNCOMPRESSlinkUPDATElink- variables link
VBlink- VB link
VBWEIGHTSlinkVCIlink- Vector operations link
VGRIDlink- vibrational frequencies link
- Vibrational SCF programs link
- Vibration correlation programs link
VIBSTATElinkVMCSCFlinkVMP2linkVMRCIlinkVORONOIlinkVPT2linkVSCFlink- wavefunction definition link
WEIGHTlinkWMKlinkWMK_OLDlinkWRITElinkXSURFlink- XYZ link
ZMATlink- Z-matrix link