HESSIAN-BIASED FORCE-FIELDS FROM COMBINING THEORY AND EXPERIMENT

[1] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J]. MOLECULAR PHYSICS, 1976, 31 (05) : 1377 - 1391

[2] EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) : 294 - 301

[3] THE FUNDAMENTAL VIBRATIONAL SPECTRA OF THE FORMATES OF THE MAIN GROUP ELEMENTS [J]. SPECTROCHIMICA ACTA, 1964, 20 (05): : 847 - 851

[4] GENERAL HARMONIC FORCE-FIELD OF FORMALDEHYDE [J]. CHEMICAL PHYSICS LETTERS, 1973, 23 (04) : 597 - 599

[5] Dunning Jr T. H., 1976, MODERN THEORETICAL C

[6] PREDICTION OF VIBRATIONAL-SPECTRA BY CNDO-2 FORCE METHOD .3. IN-PLANE VIBRATIONS OF BENZENE [J]. JOURNAL OF MOLECULAR STRUCTURE, 1977, 39 (02) : 275 - 280

[7] Fogarasi G., 1985, VIBRATIONAL SPECTRA, V14

[8] FRISCH MJ, 1984, CARNEGIE MELLON QUAN

[9] HARMONIC FORCE CONSTANTS OF FORMIC-ACID - AB-INITIO RESULTS AND UNIQUENESS PROBLEM OF FORCE-FIELDS DERIVED FROM VIBRATIONAL DATA [J]. CHEMICAL PHYSICS LETTERS, 1978, 59 (01) : 17 - 20

[10] MOLECULAR-STRUCTURES OF GAS-PHASE POLYATOMIC-MOLECULES DETERMINED BY SPECTROSCOPIC METHODS [J]. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1979, 8 (03) : 619 - 721

[1] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J]. MOLECULAR PHYSICS, 1976, 31 (05) : 1377 - 1391

[2] EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) : 294 - 301

[3] THE FUNDAMENTAL VIBRATIONAL SPECTRA OF THE FORMATES OF THE MAIN GROUP ELEMENTS [J]. SPECTROCHIMICA ACTA, 1964, 20 (05): : 847 - 851

[4] GENERAL HARMONIC FORCE-FIELD OF FORMALDEHYDE [J]. CHEMICAL PHYSICS LETTERS, 1973, 23 (04) : 597 - 599

[5] Dunning Jr T. H., 1976, MODERN THEORETICAL C

[6] PREDICTION OF VIBRATIONAL-SPECTRA BY CNDO-2 FORCE METHOD .3. IN-PLANE VIBRATIONS OF BENZENE [J]. JOURNAL OF MOLECULAR STRUCTURE, 1977, 39 (02) : 275 - 280

[7] Fogarasi G., 1985, VIBRATIONAL SPECTRA, V14

[8] FRISCH MJ, 1984, CARNEGIE MELLON QUAN

[9] HARMONIC FORCE CONSTANTS OF FORMIC-ACID - AB-INITIO RESULTS AND UNIQUENESS PROBLEM OF FORCE-FIELDS DERIVED FROM VIBRATIONAL DATA [J]. CHEMICAL PHYSICS LETTERS, 1978, 59 (01) : 17 - 20

[10] MOLECULAR-STRUCTURES OF GAS-PHASE POLYATOMIC-MOLECULES DETERMINED BY SPECTROSCOPIC METHODS [J]. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1979, 8 (03) : 619 - 721